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  • Nicholas C Handy FRS
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  • Nicholas C Handy FRS Publications

    2011


    Exchange and Correlation in Density Functional Theory and Quantum Chemistry
    Peach MJG, Tozer DJ, Handy NC
    INT J QUANTUM CHEM, 2011-03, 3, 563-569. DOI: 10.1002/qua.22442

    2009


    The importance of Colle-Salvetti for computational density functional theory
    Handy NC
    THEOR CHEM ACC, 2009-06, 03-Apr, 165-169. DOI: 10.1007/s00214-009-0522-3


    High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes
    Carter S, Handy NC, Bowman JM
    MOL PHYS, 2009, 08-Dec, 727-737. DOI: 10.1080/00268970802467986


    Exchange and dynamic correlation
    Handy NC
    MOL PHYS, 2009, 08-Dec, 721-726. DOI: 10.1080/00268970802416074

    2008


    Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule
    Carter S, Handy NC, Yamaguchi Y, Turney JM, Schaefer HF
    MOL PHYS, 2008, 02-Apr, 357-365. DOI: 10.1080/00268970701834658


    A special issue in honour of Professor Raphael D. Levine - Preface
    Kais S, Handy NC
    MOL PHYS, 2008, 02-Apr, 191-191. DOI: 10.1080/00268970801892671

    2007


    Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential
    Bowman JM, Huang XC, Handy NC, Carter S
    J PHYS CHEM A, 2007, 31, 7317-7321. DOI: 10.1021/jp070398m


    Evaluation of< S-2 >in density functional theory
    Cohen AJ, Tozer DJ, Handy NC
    J CHEM PHYS, 2007, 21, -. DOI: 10.1063/1.2737773


    Spectroscopic properties of trichlorofluoromethane CCl3F calculated by density functional theory
    von Lilienfeld OA, Leonard C, Handy NC, Carter S, Willeke M, Quack M
    PHYS CHEM CHEM PHYS, 2007, 36, 5027-5035. DOI: 10.1039/b704995a


    A theoretical spectroscopy study of the X-3 Sigma(-) and the A(3)Pi states of the C2S radical
    Tarroni R, Carter S, Handy NC
    MOL PHYS, 2007, 9, 1129-1137. DOI: 10.1080/00268970701218704

    2006


    Quantum Monte Carlo studies on small molecules
    Galek PTA, Handy NC, Lester WA
    MOL PHYS, 2006, 19, 3069-3085. DOI: 10.1080/00268970600962071


    A reaction surface Hamiltonian study of malonaldehyde
    Tew DP, Handy NC, Carter S
    J CHEM PHYS, 2006, 8, -. DOI: 10.1063/1.2338891


    Rovibrational energy levels for the electronic ground state of A1OH
    Handy NC, Carter S, Yamaguchi Y, Li S, Turney JM, Schaefer HF
    CHEM PHYS LETT, 2006, 01-Mar, 14-17. DOI: 10.1016/j.cplett.2006.06.025


    Assessment of a Coulomb-attenuated exchange-correlation energy functional
    Peach MJG, Helgaker T, Salek P, Keal TW, Lutnaes OB, Tozer DJ, Handy NC
    PHYS CHEM CHEM PHYS, 2006, 5, 558-562. DOI: 10.1039/b511865d

    2005


    Hartree-Fock orbitals which obey the nuclear cusp condition
    Galek PTA, Handy NC, Cohen AJ, Chan GKL
    CHEM PHYS LETT, 2005, 01-Mar, 156-163. DOI: 10.1016/j.cplett.2005.01.071


    A variational method for the calculation of spin-rovibronic energy levels of any triatomic molecule in an electronic triplet state
    Carter S, Handy NC, Tarroni R
    MOL PHYS, 2005-03, 06-Aug, 1131-1137. DOI: 10.1080/00268970412331332961


    Two-photon vibronic spectroscopy of allene at 7.0-10.5 eV: experiment and theory
    Shieh JC, Wu JC, Li RH, Chang JL, Lin YJ, Liao DW, Hayashi M, Mebel AM, Handy NC, Chen YT
    MOL PHYS, 2005-01, 02-Mar, 229-248. DOI: 10.1080/00268970512331317354


    Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations
    Yanai T, Harrison RJ, Handy NC
    MOL PHYS, 2005-01, 02-Mar, 413-424. DOI: 10.1080/00268970412331319236

    2004


    The Molecular Physics Lecture 2004: (i) Density Functional Theory, (ii) Quantum Monte Carlo
    Handy NC
    MOL PHYS, 2004, 23-24, 2399-2409. DOI: 10.1080/00268970412331293848


    Scientific biography - Nicholas Charles Handy
    Handy NC
    MOL PHYS, 2004, 23-24, 2395-2397. DOI: 10.1080/00268970412331303750


    Improving numerical integration through basis set expansion
    McCormack DA, Baerends EJ, van Lenthe E, Handy NC
    THEOR CHEM ACC, 2004-12, 05-Jun, 410-418. DOI: 10.1007/s00214-004-0613-0


    The vibrations and tunnelling of malonaldehyde on a Moller-Plesset surface
    Tew DP, Handy NC, Carter S
    MOLECULAR PHYSICS, 2004, 21-22, 2217-2226. DOI: 10.1080/00268970410001734279


    Large vibrational variational calculations using 'multimode' and an iterative diagonalization technique
    Handy NC, Carter S
    MOLECULAR PHYSICS, 2004, 21-22, 2201-2205. DOI: 10.1080/00268970410001728870


    A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
    Yanai T, Tew DP, Handy NC
    CHEM PHYS LETT, 2004, 01-Mar, 51-57. DOI: 10.1016/j.cplett.2004.06.011


    The nodes of Hartree-Fock wavefunctions and their orbitals
    Hachmann J, Galek PTA, Yanai T, Chan GKL, Handy NC
    CHEM PHYS LETT, 2004, 01-Mar, 55-61. DOI: 10.1016/j.cplett.2004.04.070


    Rovibrational energy levels of hydrogen peroxide, studied by MULTIMODE with a reaction path Hamiltonian
    Carter S, Handy NC
    SPECTROCHIM ACTA A, 2004-07, 08-Sep, 2107-2111. DOI: 10.1016/j.saa.2003.11.016


    Are Hartree-Fock atoms too small or too large?
    Cohen AJ, Handy NC, Roos BO
    PHYS CHEM CHEM PHYS, 2004, 11, 2928-2931.


    Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets
    Watson MA, Handy NC, Cohen AJ, Helgaker T
    J CHEM PHYS, 2004, 16, 7252-7261. DOI: 10.1063/1.1668633


    Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets.
    Watson MA, Handy NC, Cohen AJ, Helgaker T
    J Chem Phys, 2004, 16, 7252-7261. DOI: 10.1063/1.1668633


    "Comment on: ""The renner effect in triatomic molecules with application to CH2+, MgNC and NH2"" by P. Jensen, T.E. Odaka, W.P. Kraemer, T. Hirano and P.R. Bunker (Spectrochimica Acta A58 763-794 (2002))"
    Carter S, Handy NC, Rosmus P
    SPECTROCHIM ACTA A, 2004-02, 3, 735-736. DOI: 10.1016/S1386-1425(03)00314-7


    Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation
    Burcl R, Carter S, Handy NC
    PHYS CHEM CHEM PHYS, 2004, 2, 340-343. DOI: 10.1039/b310851a

    2003


    The internal coordinate path Hamiltonian; application to methanol and malonaldehyde
    Tew DP, Handy NC, Carter S, Irle S, Bowman J
    MOL PHYS, 2003, 23-24, 3513-3525. DOI: 10.1080/0026897042000178079


    Fractional numbers of electrons in Kohn-Sham theory
    Tozer DJ, Handy NC, Cohen AJ
    CHEM PHYS LETT, 2003, 01-Feb, 203-210. DOI: 10.1016/j.cplett.2003.10.025


    Infrared intensities from the MULTIMODE code
    Burcl R, Carter S, Handy NC
    CHEM PHYS LETT, 2003, 03-Apr, 237-244. DOI: 10.1016/j.cplett.2003.09.099


    Density functional calculations, using Slater basis sets, with exact exchange
    Watson MA, Handy NC, Cohen AJ
    J CHEM PHYS, 2003, 13, 6475-6481. DOI: 10.1063/1.1604371


    The importance of the asymptotic exchange-correlation potential in density functional theory
    Tozer DJ, Handy NC
    MOL PHYS, 2003, 17, 2669-2675. DOI: 10.1080/0026897031000094443


    The role of the basis set: Assessing density functional theory
    Boese AD, Martin JML, Handy NC
    J CHEM PHYS, 2003, 6, 3005-3014. DOI: 10.1063/1.1589004


    Theoretical study of the Renner-Teller A(2)A(1) - (XB1)-B-2 system of NH2 (vol 81, pg 1445, 1994)
    Gabriel W, Chambaud G, Rosmus P, Carter S, Handy NC
    MOL PHYS, 2003, 12, 1933-1933. DOI: 10.1080/0026897031000112406


    Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field.
    Burcl R, Handy NC, Carter S
    Spectrochim Acta A Mol Biomol Spectrosc, 2003-06, 8, 1881-1893.


    On the representation of potential energy surfaces of polyatomic molecules in normal coordinates: II. Parameterisation of the force field
    Burcl R, Carter S, Handy NC
    CHEM PHYS LETT, 2003, 03-Apr, 357-365. DOI: 10.1016/S0009-2614(03)00552-9


    The barrier to inversion of ammonia
    Leonard C, Carter S, Handy NC
    CHEM PHYS LETT, 2003, 03-Apr, 360-365. DOI: 10.1016/S0009-2614(03)00107-6


    Anharmonic frequencies and Berry pseudorotation motion in PF5
    Caligiana A, Aquilanti V, Burcl R, Handy NC, Tew DP
    CHEM PHYS LETT, 2003, 03-Apr, 335-344. DOI: 10.1016/S0009-2614(02)02024-9


    The rovibrational levels of ammonia
    Colwell SM, Carter S, Handy NC
    MOL PHYS, 2003, 04-May, 523-544. DOI: 10.1080/00268970210159451

    2002


    Plane waves and radial polynomials: a new mixed basis
    Pahl FA, Handy NC
    MOL PHYS, 2002-10, 20, 3199-3224. DOI: 10.1080/00268970210133206


    Left-right and dynamic correlation
    Molawi K, Cohen AJ, Handy NC
    INT J QUANTUM CHEM, 2002, 2, 86-93. DOI: 10.1002/qua.10299


    Density functional generalized gradient calculations using Slater basis sets
    Cohen AJ, Handy NC
    J CHEM PHYS, 2002, 4, 1470-1478. DOI: 10.1063/1.1485073


    New exchange-correlation density functionals: The role of the kinetic-energy density
    Boese AD, Handy NC
    J CHEM PHYS, 2002, 22, 9559-9569. DOI: 10.1063/1.l1476309


    A dynamical correlation functional
    Handy NC, Cohen AJ
    J CHEM PHYS, 2002, 13, 5411-5418. DOI: 10.1063/1.1457432


    Study of excited states of furan and pyrrole by time-dependent density functional theory
    Burcl R, Amos RD, Handy NC
    CHEM PHYS LETT, 2002, 01-Feb, 8-18.


    The vibrations of benzene, studied by 'Multimode'
    Senent ML, Palmieri P, Carter S, Handy NC
    CHEM PHYS LETT, 2002, 01-Feb, 1-8.


    The vibrational levels of ammonia.
    LĂ©onard C, Handy NC, Carter S, Bowman JM
    Spectrochim Acta A Mol Biomol Spectrosc, 2002, 4, 825-838.


    The geometry and forcefield of acetylene
    Carter S, Handy NC
    MOL PHYS, 2002-03, 5, 681-698. DOI: 10.1080/00268970110105415


    On the representation of potential energy surfaces of polyatomic molecules in normal coordinates
    Carter S, Handy NC
    CHEM PHYS LETT, 2002, 01-Feb, 1-7.


    The transcorrelated method for accurate correlation energies using gaussian-type functions: examples on He, H-2, LiH and H2O (Reprinted from Molecular Physics, vol 23, pg 1-27, 1972)
    Handy NC
    MOL PHYS, 2002-01, 1, 77-92.


    Theoretical determination of the vibrational levels of NH3+ with MULTIMODE
    Leonard C, Carter S, Handy NC
    PHYS CHEM CHEM PHYS, 2002, 17, 4087-4095. DOI: 10.1039/b203364j


    The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors - Comment
    Handy NC
    MOL PHYS, 2002-01, 1, 63-63.


    Constructing a map from the electron density to the exchange-correlation potential
    Lucks JB, Cohen AJ, Handy NC
    PHYS CHEM CHEM PHYS, 2002, 19, 4612-4618. DOI: 10.1039/b205854e

    2001


    Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers
    Koput J, Carter S, Handy NC
    J CHEM PHYS, 2001-11, 18, 8345-8350.


    Theoretical determination of the vibrational levels of NH3+ and its isotopomers
    Leonard C, Carter S, Handy NC, Knowles PJ
    MOL PHYS, 2001-08, 16, 1335-1346.


    Assessment of a new local exchange functional OPTX
    Hoe WM, Cohen AJ, Handy NC
    CHEM PHYS LETT, 2001, 03-Apr, 319-328.


    Kinetic energy functionals for molecular calculations
    King RA, Handy NC
    MOL PHYS, 2001-06, 12, 1005-1009.


    A new parametrization of exchange-correlation generalized gradient approximation functionals
    Boese AD, Handy NC
    J CHEM PHYS, 2001, 13, 5497-5503.


    Dynamic correlation
    Cohen AJ, Handy NC
    MOL PHYS, 2001-04, 7, 607-615.


    The vibrations of glyoxal, studied by 'Multimode', with a large amplitude motion, using an ab initio potential surface
    Tew DP, Handy NC, Carter S
    MOL PHYS, 2001-03, 5, 393-402.


    Left-right correlation energy
    Handy NC, Cohen AJ
    MOL PHYS, 2001-03, 5, 403-412.


    Thomas-Fermi-Dirac-von Weizsacker models in finite systems
    Chan GKL, Cohen AJ, Handy NC
    J CHEM PHYS, 2001, 2, 631-638.


    The selective population of the vibrational levels of thioformaldehyde
    Leonard C, Chambaud G, Rosmus P, Carter S, Handy NC
    PHYS CHEM CHEM PHYS, 2001, 4, 508-513.


    Glyoxal studied with 'Multimode', explicit large amplitude motion and anharmonicity
    Tew DP, Handy NC, Carter S
    PHYS CHEM CHEM PHYS, 2001, 11, 1958-1964.

    2000


    Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory
    Helgaker T, Watson M, Handy NC
    J CHEM PHYS, 2000, 21, 9402-9409.


    A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states
    Carter S, Handy NC, Puzzarini C, Tarroni R, Palmieri P
    MOL PHYS, 2000-11, 21, 1697-1712.


    Large amplitude vibrations in the X(2)A(1) state of C2B
    Leonard C, Chambaud G, Rosmus P, Carter S, Handy NC, Wyss M, Maier JP
    J CHEM PHYS, 2000, 13, 5228-5234.


    Nuclear shielding constants by density functional theory with gauge including atomic orbitals
    Helgaker T, Wilson PJ, Amos RD, Handy NC
    J CHEM PHYS, 2000, 8, 2983-2989.


    "The vibrations of H2O2, studied by ""multimode,"" with a large amplitude motion"
    Carter S, Handy NC
    J CHEM PHYS, 2000, 3, 987-993.


    Accurate predictions for molecular magnetisabilities and rotational g tensors using a simple and efficient DFT approach
    Wilson PJ, Amos RD, Handy NC
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 335-342.


    MAGIC: an integrated computational environment for the modelling of heavy-atom chemistry
    Willetts A, Gagliardi L, Ioannou AG, Simper AM, Skylaris CK, Spencer S, Handy NC
    INT REV PHYS CHEM, 2000-07, 3, 327-362.


    Rydberg states of propyne at 6.8-10.5 eV studied by two-photon resonant ionization spectroscopy and theoretical calculation
    Shieh JC, Chang JL, Wu JC, Li RH, Mebel AM, Handy NC, Chen YT
    J CHEM PHYS, 2000, 17, 7384-7393.


    On the resolution of identity Coulomb energy approximation in density functional theory
    Skylaris CK, Gagliardi L, Handy NC, Ioannou AG, Spencer S, Willetts A
    J MOL STRUC-THEOCHEM, 2000, 229-239.


    An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals
    Chan GKL, Handy NC
    J CHEM PHYS, 2000, 13, 5639-5653.


    New generalized gradient approximation functionals
    Boese AD, Doltsinis NL, Handy NC, Sprik M
    J CHEM PHYS, 2000, 4, 1670-1678.


    A theoretical study of plutonium diketone complexes for solvent extraction
    Gagliardi L, Handy NC, Skylaris CK, Willetts A
    CHEM PHYS, 2000, 01-Feb, 47-55.


    Assessment of exchange correlation functionals
    Cohen AJ, Handy NC
    CHEM PHYS LETT, 2000, 01-Feb, 160-166.


    On the determination of excitation energies using density functional theory
    Tozer DJ, Handy NC
    PHYS CHEM CHEM PHYS, 2000, 10, 2117-2121.


    Kinetic energy functionals from the Kohn-Sham potential
    King RA, Handy NC
    PHYS CHEM CHEM PHYS, 2000, 22, 5049-5056.


    Experimental and theoretical anharmonicity for benzene using density functional theory
    Miani A, Cane E, Palmieri P, Trombetti A, Handy NC
    J CHEM PHYS, 2000, 1, 248-259.


    Density functional predictions for metal and ligand nuclear shielding constants in diamagnetic closed-shell first-row transition-metal complexes
    Wilson PJ, Amos RD, Handy NC
    PHYS CHEM CHEM PHYS, 2000, 2, 187-194.

    1999


    Evaluation of the performance of the HCTH exchange-correlation functional using a benchmark of sulfur compounds
    Altmann JA, Handy NC
    PHYS CHEM CHEM PHYS, 1999, 24, 5529-5536.


    Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach
    Wison PJ, Amos RD, Handy NC
    CHEM PHYS LETT, 1999, 05-Jun, 475-484.


    Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
    Tozer DJ, Amos RD, Handy NC, Roos BO, Serrano-Andres L
    MOL PHYS, 1999, 7, 859-868.


    Density functional predictions for magnetizabilities and nuclear shielding constants
    Wilson PJ, Amos RD, Handy NC
    MOL PHYS, 1999, 6, 757-768.


    Potential energy function and vibrational states of N2CO+
    Hochlaf M, Leonard C, Ferguson EE, Rosmus P, Reinsch EA, Carter S, Handy NC
    J CHEM PHYS, 1999, 11, 4948-4955.


    Predicting the binding energies of H-bonded complexes: A comparative DFT study
    Tuma C, Boese AD, Handy NC
    PHYS CHEM CHEM PHYS, 1999, 17, 3939-3947.


    Potential energy curves for PO, calculated using DFT and MRCI methodology
    Spielfiedel A, Handy NC
    PHYS CHEM CHEM PHYS, 1999, 10, 2401-2409.


    Density functional calculations of the hyperpolarisabilities of small molecules
    Cohen AJ, Handy NC, Tozer DJ
    CHEM PHYS LETT, 1999, 03-Apr, 391-398.


    Optimized Lieb-Oxford bound for the exchange-correlation energy
    Chan GKL, Handy NC
    PHYS REV A, 1999-04, 4, 3075-3077.


    Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory
    Chan GKL, Handy NC
    PHYS REV A, 1999-04, 4, 2670-2679.


    Potential energy function and vibrational states of the electronic ground state of N-4(+)
    Leonard C, Rosmus P, Carter S, Handy NC
    J PHYS CHEM A, 1999, 12, 1846-1852.


    Hydration of UO22+ and PuO22+
    Spencer S, Gagliardi L, Handy NC, Ioannou AG, Skylaris CK, Willetts A, Simper AM
    J PHYS CHEM A, 1999, 12, 1831-1837.


    The vibrational energy levels of ammonia
    Handy NC, Carter S, Colwell SM
    MOL PHYS, 1999, 4, 477-491.


    The vibrational-rotational energy levels of silanone
    Koput J, Carter S, Handy NC
    CHEM PHYS LETT, 1999, 01-Feb, 1-9.


    Excitation energies of benzene from Kohn-Sham theory
    Handy NC, Tozer DJ
    J COMPUT CHEM, 1999, 1, 106-113.


    Exchange vector potentials in current-density functional theory
    Lee AM, Handy NC
    PHYS REV A, 1999-01, 1, 209-222.

    1998


    Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
    Tozer DJ, Handy NC
    J CHEM PHYS, 1998, 23, 10180-10189.


    The geometry and force field of thioformaldehyde
    Carter S, Handy NC
    J MOL SPECTROSC, 1998-12, 2, 263-267.


    "Extensions and tests of ""multimodes': a code to obtain accurate vibration/rotation energies of many-mode molecules"
    Carter S, Bowman JM, Handy NC
    THEOR CHEM ACC, 1998, 01-Apr, 191-198.


    A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species
    Gagliardi L, Willetts A, Skylaris CK, Handy NC, Spencer S, Ioannou AG, Simper AM
    J AM CHEM SOC, 1998, 45, 11727-11731.


    An efficient method for calculating effective core potential integrals which involve projection operators
    Skylaris CK, Gagliardi L, Handy NC, Ioannou AG, Spencer S, Willetts A, Simper AM
    CHEM PHYS LETT, 1998, 05-Jun, 445-451.


    A new chemical concept: Shape chemical potentials
    Chan GKL, Handy NC
    J CHEM PHYS, 1998, 15, 6287-6295.


    Development and assessment of new exchange-correlation functionals
    Hamprecht FA, Cohen AJ, Tozer DJ, Handy NC
    J CHEM PHYS, 1998, 15, 6264-6271.


    The electronic, vibrational and rotational contributions to the dipole moment, polarizability, and first and second, hyperpolarizabilities of the BH molecule
    Ingamells VE, Papadopoulos MG, Handy NC, Willetts A
    J CHEM PHYS, 1998, 5, 1845-1859.


    Potential energy surface and vibrational-rotational energy levels of hydrogen peroxide
    Koput J, Carter S, Handy NC
    J PHYS CHEM A, 1998, 31, 6325-6330.


    Learnings from exchange-correlation potentials
    Green WH, Tozer DJ, Handy NC
    CHEM PHYS LETT, 1998, 04-Jun, 465-472.


    The development of new exchange-correlation functionals: 3
    Handy NC, Tozer DJ
    MOL PHYS, 1998-07, 4, 707-715.


    Development of new exchange-correlation functionals. 2
    Tozer DJ, Handy NC
    J PHYS CHEM A, 1998, 18, 3162-3168.


    Potential energy function and vibrational states of HN3 and DN3
    Rosenstock M, Rosmus P, Reinsch EA, Treutler O, Carter S, Handy NC
    MOL PHYS, 1998, 6, 853-865.


    The development of new exchange-correlation functionals
    Tozer DJ, Handy NC
    J CHEM PHYS, 1998, 6, 2545-2555.


    A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations
    Gagliardi L, Handy NC, Ioannou AG, Skylaris CK, Spencer S, Willetts A, Simper AM
    CHEM PHYS LETT, 1998, 03-Apr, 187-193.


    General discussion
    Davidson ER, Morokuma K, Nguyen MT, Allen WD, Clary DC, Handy NC, Schatz GC, Light JC, Bowman JM, Zhang JZH, Manthe U, Connor JNL, Jakubetz W, Manolopoulos DE, Kuppermann A, Taylor PR, Anderson JB, Aoiz FJ, Castillo JF, Lagana A, de Aspuru O, Tully JC, Lemoine D, Dobbyn A, Mahapatra S, Miller WH, Poirier B, Stoecklin T, Hutson J, Truhlar DG, Nyman GBL, Huarte-Larranaga F, Gimenez X, Althorpe SC, Balint-Kurti GG, Kouri DJ, Kroes GJ, Riganelli A, Goldfield E, Knowles PJ, Trindle C, Schaefer HF
    FARADAY DISCUSS, 1998, 110, 207-252.

    1997


    Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions
    Crawford TD, Lee TJ, Handy NC, Schaefer HF
    J CHEM PHYS, 1997, 23, 9980-9984.


    A density functional water dimer potential surface
    Mok DKW, Handy NC, Amos RD
    MOL PHYS, 1997-11, 4, 667-675.


    A study of sulphur-containing molecules using Hartree-Fock, MP2 and DFT (hybrid) methodologies
    Altmann JA, Handy NC, Ingamells VE
    MOL PHYS, 1997, 3, 339-352.


    The derivation of vibration-rotation kinetic energy operators in internal coordinates.2.
    Colwell SM, Handy NC
    MOL PHYS, 1997, 2, 317-330.


    Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory
    Chan GKL, Tozer DJ, Handy NC
    J CHEM PHYS, 1997, 5, 1536-1543.


    Quantum mechanics in chemistry - Simons,J, Nichols,J
    Handy NC
    NATURE, 1997, 6641, 438-438.


    Anharmonic constants for benzene
    Handy NC, Willetts A
    SPECTROCHIM ACTA A, 1997, 8, 1169-1177.


    Exchange-correlation functionals from ab initio electron densities
    Tozer DJ, Handy NC, Green WH
    CHEM PHYS LETT, 1997, 03-Apr, 183-194.


    Constrained minimizations for the calculation of Kohn-Sham and natural orbitals
    Tozer DJ, Handy NC, Palmieri P
    MOL PHYS, 1997, 3, 567-571.


    Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters
    Jigato MP, Somasundram K, Termath V, Handy NC, King DA
    SURF SCI, 1997, 1, 83-90.


    Determining new functionals from ab initio data
    Tozer DJ, Handy NC
    ABSTR PAP AM CHEM S, 1997, 249-PHYS.


    The rotational levels of the ground vibrational state of formaldehyde
    Carter S, Handy NC, Demaison J
    MOL PHYS, 1997, 5, 729-737.


    Higher-order gradient corrections for exchange-correlation functionals
    Neumann R, Handy NC
    CHEM PHYS LETT, 1997, 01-Feb, 16-22.


    On the accuracy of molecular exchange-correlation potentials computed from electron densities
    Tozer DJ, Somasundram K, Handy NC
    CHEM PHYS LETT, 1997, 6, 614-620.

    1996


    Exchange-correlation potentials
    Tozer DJ, Ingamells VE, Handy NC
    J CHEM PHYS, 1996, 20, 9200-9213.


    Density functional theory studies on sulfur-nitrogen species
    Somasundram K, Handy NC
    J PHYS CHEM-US, 1996, 44, 17485-17489.


    C8H8: A density functional theory study of molecular geometries introducing the localised bond density
    Chan GKL, Handy NC
    J CHEM SOC FARADAY T, 1996, 17, 3015-3021.


    The geometry of formaldehyde
    Carter S, Handy NC
    J MOL SPECTROSC, 1996-09, 1, 65-72.


    The static polarizabilities and hyperpolarizabilities of LiH: Electronic and vibrational contributions
    Papadopoulos MG, Willetts A, Handy NC, Underhill AE
    MOL PHYS, 1996-07, 4, 1063-1075.


    The high-resolution infrared spectra of naphthalene-h(8) and naphthalene-d(8): Comparison of scaled SCF and density functional force fields
    Cane E, Palmieri P, Tarroni R, Trombetti A, Handy NC
    GAZZ CHIM ITAL, 1996-05, 5, 289-296.


    The adiabatic approximation
    Handy NC, Lee AM
    CHEM PHYS LETT, 1996, 05-Jun, 425-430.


    Samuel Francis Boys
    Handy NC, Pople JA, Shavitt I
    J PHYS CHEM-US, 1996, 15, 6007-6016.


    Molecular quantum mechanics: Methods and applications - An international conference in memory of Samuel Francis Boys and in honor of Isaiah Shavitt
    Handy NC, Schaefer HF
    J PHYS CHEM-US, 1996, 15, 6003-6006.


    Dynamical and nondynamical correlation
    Mok DKW, Neumann R, Handy NC
    JOURNAL OF PHYSICAL CHEMISTRY, 1996, 15, 6225-6230.


    Investigations using the Becke95 correlation functional
    Neumann R, Handy NC
    CHEM PHYS LETT, 1996, 01-Feb, 19-22.


    The diagonal Born-Oppenheimer correction for He-2(+) and F+H-2
    Ioannou AG, Amos RD, Handy NC
    CHEM PHYS LETT, 1996, 01-Feb, 52-58.


    Determination of frequency-dependent polarizabilities using current density-functional theory
    Colwell SM, Handy NC, Lee AM
    PHYS REV A, 1996-03, 3, 1316-1322.


    An improved anharmonic potential for CHF3
    Klatt G, Willetts A, Handy NC, Tarroni R, Palmieri P
    J MOL SPECTROSC, 1996-03, 1, 64-74.


    A study of the performance of numerical basis sets in DFT calculations on sulfur-containing molecules
    Altmann JA, Handy NC, Ingamells VE
    INT J QUANTUM CHEM, 1996, 4, 533-542.


    Anharmonic effects in the infra-red spectrum of SiH3Br - An ab initio study
    Klatt G, Willets A, Handy NC
    CHEM PHYS LETT, 1996, 03-Apr, 272-278.


    On the adiabatic connection method, and scaling of electron-electron interactions in the Thomas-Fermi limit
    Levy M, March NH, Handy NC
    J CHEM PHYS, 1996, 5, 1989-1992.


    Towards accurate exchange-correlation potentials for molecules
    Ingamells VE, Handy NC
    CHEM PHYS LETT, 1996, 05-Jun, 373-378.


    Exchange functionals and potentials
    Neumann R, Nobes RH, Handy NC
    MOL PHYS, 1996-01, 1, 1-36.

    1995


    THE DENSITY-FUNCTIONAL CALCULATION OF NUCLEAR SHIELDING CONSTANTS USING LONDON ATOMIC ORBITALS
    LEE AM, HANDY NC, COLWELL SM
    J CHEM PHYS, 1995, 23, 10095-10109.


    ON THE FORM OF THE EXACT QUANTUM-MECHANICAL VIBRATIONAL KINETIC-ENERGY OPERATOR FOR PENTA-ATOMIC MOLECULES IN INTERNAL COORDINATES
    CSASZAR AG, HANDY NC
    MOL PHYS, 1995, 5, 959-979.


    INVESTIGATIONS USING THE BECKE-ROUSSEL EXCHANGE FUNCTIONAL
    NEUMANN R, HANDY NC
    CHEM PHYS LETT, 1995, 04-May, 381-386.


    SPIN-UNRESTRICTED CHARACTER OF KOHN-SHAM ORBITALS FOR OPEN-SHELL SYSTEMS
    POPLE JA, GILL PMW, HANDY NC
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 4, 303-305.


    THE STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES OF LI-2
    PAPADOPOULOS MG, WILLETTS A, HANDY NC, BUCKINGHAM AD
    MOL PHYS, 1995, 6, 1193-1203.


    THE VIBRATIONS OF FORMALDEHYDE
    CARTER S, PINNAVAIA N, HANDY NC
    CHEM PHYS LETT, 1995, 05-Jun, 400-408.


    SOFT-X-RAY PHOTOABSORPTION OF THE NO DIMER
    JIGATO MP, TERMATH V, GARDNER P, HANDY NC, KING DA, RASSIAS S, SURMAN M
    MOL PHYS, 1995, 3, 619-633.


    THE PREDICTION OF SPECTROSCOPIC PROPERTIES FROM THE QUARTIC FORCE-FIELD OF NOBR
    KLATT G, WILLETTS A, HANDY NC, ESPOSTI CD
    CHEM PHYS LETT, 1995, 03-Apr, 273-278.


    THE ANHARMONIC CONSTANTS FOR A SYMMETRICAL-TOP
    WILLETTS A, HANDY NC
    CHEM PHYS LETT, 1995, 03-Apr, 286-290.


    MOLECULAR POLARIZABILITIES - A COMPARISON OF DENSITY-FUNCTIONAL THEORY WITH STANDARD AB-INITIO METHODS
    MCDOWELL SAC, AMOS RD, HANDY NC
    CHEM PHYS LETT, 1995, 01-Feb, 1-4.


    EXACT QUANTUM-MECHANICAL VIBRATIONAL KINETIC-ENERGY OPERATOR OF SEQUENTIALLY BONDED MOLECULES IN VALENCE INTERNAL COORDINATES
    CSASZAR AG, HANDY NC
    J CHEM PHYS, 1995, 10, 3962-3967.


    HOWARD,BRIAN
    SCHAEFER HF, HANDY NC, JACKSON G, MILLS IM
    MOL PHYS, 1995, 3, 451-451.


    COMPARISON OF THE GAUSSIAN AND BESSEL-FUNCTION EXCHANGE FUNCTIONALS WITH THE HARTREE-FOCK EXCHANGE FOR MOLECULES
    LAMING GJ, HANDY NC, MILLER WH
    J PHYS CHEM-US, 1995, 7, 1880-1888.


    AN IMPROVED ANHARMONIC-FORCE FIELD OF CHCLF2
    PALMIERI P, TARRONI R, HUHN MM, HANDY NC, WILLETTS A
    CHEM PHYS, 1995, 02-Mar, 327-344.


    Implementation of Analytic Derivative Density Functional Theory codes on scalar and parallel architectures
    Tozer DJ, Mura ME, Amos RD, Handy NC
    E.C.C.C. 1 COMPUTATIONAL CHEMISTRY, 1995, 3-24.


    CUBOIDAL BASIS FUNCTIONS
    MURA ME, HANDY NC
    THEOR CHIM ACTA, 1995-01, 02-Mar, 145-165.

    1994


    A KOHN-SHAM METHOD INVOLVING THE DIRECT DETERMINATION OF THE COULOMB POTENTIAL ON A NUMERICAL GRID
    TERMATH V, HANDY NC
    CHEM PHYS LETT, 1994, 01-Feb, 17-24.


    THE CALCULATION OF MAGNETISABILITIES USING CURRENT-DENSITY FUNCTIONAL THEORY
    LEE AM, COLWELL SM, HANDY NC
    CHEM PHYS LETT, 1994, 3, 225-232.


    DENSITY-FUNCTIONAL THEORY STUDIES OF 4-PI-ELECTRON SYSTEMS
    TERMATH V, TOZER DJ, HANDY NC
    CHEM PHYS LETT, 1994, 01-Mar, 239-245.


    DYNAMIC OPTIMIZATION OF MOLECULAR WAVE-FUNCTIONS AND GEOMETRIES
    WILLETTS A, HANDY NC
    CHEM PHYS LETT, 1994, 01-Feb, 194-200.


    REACTION-RATES OF BRH+CL-]BR+HCL USING SEMICLASSICAL TRANSITION-STATE THEORY
    COHEN MJ, WILLETTS A, HANDY NC
    CHEM PHYS LETT, 1994, 05-Jun, 459-464.


    DOES FULMINIC ACID HAVE A BENT EQUILIBRIUM STRUCTURE
    HANDY NC, MURRAY CW, AMOS RD
    PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1994-05, 5, 755-762.


    THEORETICAL-STUDY OF THE RENNER-TELLER (A)OVER-TILDE2A1-(X)OVER-TILDE2B1 SYSTEM OF NH2
    GABRIEL W, CHAMBAUD G, ROSMUS P, CARTER S, HANDY NC
    MOL PHYS, 1994, 6, 1445-1461.


    SCALING PROPERTIES OF INHOMOGENEITY KINETIC-ENERGY IN SOME DIATOMIC-MOLECULES, IN RELATION TO DISSOCIATION-ENERGIES
    LAMING GJ, NAGY A, HANDY NC, MARCH NH
    MOL PHYS, 1994, 6, 1497-1500.


    VIBRATIONAL CONTRIBUTIONS TO STATIC POLARIZABILITIES AND HYPERPOLARIZABILITIES
    COHEN MJ, WILLETTS A, AMOS RD, HANDY NC
    J CHEM PHYS, 1994, 6, 4467-4476.


    LARGE BASIS-SET CALCULATIONS USING BRUECKNER THEORY
    KOBAYASHI R, AMOS RD, HANDY NC
    J CHEM PHYS, 1994, 2, 1375-1379.


    THE DETERMINATION OF MAGNETIZABILITIES USING DENSITY-FUNCTIONAL THEORY
    COLWELL SM, HANDY NC
    CHEM PHYS LETT, 1994, 3, 271-278.


    FULL CONFIGURATION-INTERACTION AND MOLLER-PLESSET THEORY
    HANDY NC
    RELATIVISTIC AND ELECTRON CORRELATION EFFECTS IN MOLECULES AND SOLIDS, 1994, 133-160.

    1993


    KOHN-SHAM CALCULATIONS ON OPEN-SHELL DIATOMIC-MOLECULES
    LAMING GJ, HANDY NC, AMOS RD
    MOL PHYS, 1993, 5, 1121-1134.


    A GENERAL-PURPOSE EXCHANGE-CORRELATION ENERGY FUNCTIONAL
    LAMING GJ, TERMATH V, HANDY NC
    J CHEM PHYS, 1993, 11, 8765-8773.


    DISSOCIATION OF HYDROGEN AND NITROGEN MOLECULES STUDIED USING DENSITY-FUNCTIONAL THEORY
    LEE AM, HANDY NC
    J CHEM SOC FARADAY T, 1993, 22, 3999-4003.


    SPIN-ORBIT INTERACTIONS FROM SELF-CONSISTENT-FIELD WAVE-FUNCTIONS
    BEARPARK MJ, HANDY NC, PALMIERI P, TARRONI R
    MOL PHYS, 1993, 3, 479-502.


    CUMULATIVE REACTION PROBABILITIES FOR OH+H2-]H2O+H AND CLH+CL-]CL+HCL FROM A KNOWLEDGE OF THE ANHARMONIC-FORCE FIELD
    COHEN MJ, WILLETTS A, HANDY NC
    J CHEM PHYS, 1993, 8, 5885-5897.


    VIBRATION-ROTATION VARIATIONAL CALCULATIONS - PRECISE RESULTS ON HCN UP TO 25000 CM-1
    CARTER S, MILLS IM, HANDY NC
    J CHEM PHYS, 1993, 6, 4379-4390.


    THE FEENBERG SERIES - AN ALTERNATIVE TO THE MOLLER-PLESSET SERIES
    SCHMIDT C, WARKEN M, HANDY NC
    CHEM PHYS LETT, 1993, 02-Mar, 272-281.


    THE DETERMINATION OF HYPERPOLARIZABILITIES USING DENSITY-FUNCTIONAL THEORY
    COLWELL SM, MURRAY CW, HANDY NC, AMOS RD
    CHEM PHYS LETT, 1993, 01-Mar, 261-268.


    THEORETICAL INTEGRATED VIBRATIONAL BAND INTENSITIES OF WATER-VAPOR
    GABRIEL W, REINSCH EA, ROSMUS P, CARTER S, HANDY NC
    J CHEM PHYS, 1993, 2, 897-900.


    THEORY AND APPLICATIONS OF SPIN-RESTRICTED OPEN-SHELL MOLLER-PLESSET THEORY
    TOZER DJ, HANDY NC, AMOS RD, POPLE JA, NOBES RH, XIE YM, SCHAEFER HF
    MOL PHYS, 1993-07, 4, 777-793.


    ELECTRON-DENSITIES FROM THE BRUECKNER DOUBLES METHOD
    VANHEUSDEN CM, KOBAYASHI R, AMOS RD, HANDY NC
    THEOR CHIM ACTA, 1993-07, 01-Feb, 25-39.


    DENSITY FUNCTIONALS AND DIMENSIONAL RENORMALIZATION FOR AN EXACTLY SOLVABLE MODEL
    KAIS S, HERSCHBACH DR, HANDY NC, MURRAY CW, LAMING GJ
    J CHEM PHYS, 1993, 1, 417-425.


    THE HARMONIC AND THE ANHARMONIC-FORCE FIELD OF FSN
    TARRONI R, PALMIERI P, HUHN MM, HANDY NC
    CHEM PHYS LETT, 1993, 02-Mar, 195-202.


    STRUCTURE AND PROPERTIES OF DISILYNE
    HUHN MM, AMOS RD, KOBAYASHI R, HANDY NC
    J CHEM PHYS, 1993, 9, 7107-7112.


    A STUDY OF O-3, S-3, CH-2, AND BE-2 USING KOHN-SHAM THEORY WITH ACCURATE QUADRATURE AND LARGE BASIS-SETS
    MURRAY CW, HANDY NC, AMOS RD
    J CHEM PHYS, 1993, 9, 7145-7151.


    STUDY OF CH4, C2H2, C2H4, AND C6H6 USING KOHN-SHAM THEORY
    HANDY NC, MURRAY CW, AMOS RD
    J PHYS CHEM-US, 1993, 17, 4392-4396.


    THEORETICAL SPIN-ROVIBRONIC (2)A(1)(PI(U))-(2)B(1) SPECTRUM OF THE H2O+, HDO+, AND D2O+ CATIONS
    BROMMER M, WEIS B, FOLLMEG B, ROSMUS P, CARTER S, HANDY NC, WERNER HJ, KNOWLES PJ
    J CHEM PHYS, 1993, 7, 5222-5234.


    STRUCTURE AND VIBRATIONAL FREQUENCIES OF CNN AND SINN USING NONLOCAL DENSITY FUNCTIONAL THEORY
    MURRAY CW, LAMING GJ, HANDY NC, AMOS RD
    J PHYS CHEM-US, 1993, 9, 1868-1871.


    QUADRATURE SCHEMES FOR INTEGRALS OF DENSITY FUNCTIONAL THEORY
    MURRAY CW, HANDY NC, LAMING GJ
    MOL PHYS, 1993-03, 4, 997-1014.


    A STUDY OF THE GROUND ELECTRONIC STATE OF THE ISOMERS OF CHNO
    PINNAVAIA N, BRAMLEY MJ, SU MD, GREEN WH, HANDY NC
    MOL PHYS, 1993, 2, 319-343.


    STRUCTURES AND VIBRATIONAL FREQUENCIES OF FOOF AND FONO USING DENSITY FUNCTIONAL THEORY
    AMOS RD, MURRAY CW, HANDY NC
    CHEM PHYS LETT, 1993, 6, 489-494.


    A REFINED QUARTIC FORCEFIELD FOR ACETYLENE - ACCURATE CALCULATION OF THE VIBRATIONAL-SPECTRUM
    BRAMLEY MJ, CARTER S, HANDY NC, MILLS IM
    J MOL SPECTROSC, 1993-02, 2, 301-336.


    EFFICIENT CALCULATION OF ROVIBRATIONAL EIGENSTATES OF SEQUENTIALLY BONDED 4-ATOM MOLECULES
    BRAMLEY MJ, HANDY NC
    J CHEM PHYS, 1993, 2, 1378-1397.


    LOW-SPIN OPEN-SHELL PERTURBATION-THEORY
    ANDREWS JS, MURRAY CW, HANDY NC
    CHEM PHYS LETT, 1993, 05-Jun, 458-464.


    ANALYTIC 2ND DERIVATIVES OF THE POTENTIAL-ENERGY SURFACE
    HANDY NC, TOZER DJ, LAMING GJ, MURRAY CW, AMOS RD
    ISRAEL J CHEM, 1993, 3, 331-344.

    1992


    KOHN-SHAM BOND LENGTHS AND FREQUENCIES CALCULATED WITH ACCURATE QUADRATURE AND LARGE BASIS-SETS
    MURRAY CW, LAMING GJ, HANDY NC, AMOS RD
    CHEM PHYS LETT, 1992, 6, 551-556.


    GRADIENT THEORY APPLIED TO RESTRICTED (OPEN-SHELL) MOLLER-PLESSET THEORY
    TOZER DJ, ANDREWS JS, AMOS RD, HANDY NC
    CHEM PHYS LETT, 1992, 03-Apr, 229-236.


    COMPARISON AND ASSESSMENT OF DIFFERENT FORMS OF OPEN-SHELL PERTURBATION-THEORY
    MURRAY CW, HANDY NC
    J CHEM PHYS, 1992, 9, 6509-6516.


    ROVIBRONIC (2)B(1)(PI(U))-(2)A(1) SPECTRUM OF THE BH2 RADICAL
    BROMMER M, ROSMUS P, CARTER S, HANDY NC
    MOL PHYS, 1992, 3, 549-561.


    THEORETICAL CALCULATIONS OF THE NUCLEAR MAGNETIC SHIELDING TENSORS FOR THE ETHYLENIC CARBON-ATOMS IN CYCLOPROPENES
    SMITH CM, AMOS RD, HANDY NC
    MOL PHYS, 1992, 2, 381-396.


    ON THE OPTIMIZATION OF EXPONENTS OF D-POLARIZATION AND F-POLARIZATION FUNCTIONS FOR 1ST ROW ATOMS
    BEARPARK MJ, HANDY NC
    THEOR CHIM ACTA, 1992-10, 01-Feb, 115-124.


    THE HARMONIC FREQUENCIES OF BENZENE
    HANDY NC, MASLEN PE, AMOS RD, ANDREWS JS, MURRAY CW, LAMING GJ
    CHEM PHYS LETT, 1992, 04-May, 506-515.


    HIGHER ANALYTIC DERIVATIVES.4. ANHARMONIC EFFECTS IN THE BENZENE SPECTRUM
    MASLEN PE, HANDY NC, AMOS RD, JAYATILAKA D
    J CHEM PHYS, 1992, 6, 4233-4254.


    POPLE AND BOYS
    HANDY NC
    CHEM BRIT, 1992-08, 8, 709-709.


    THE EQUILIBRIUM STRUCTURE OF HCN
    CARTER S, MILLS IM, HANDY NC
    J CHEM PHYS, 1992, 2, 1606-1607.


    THE CALCULATION OF FREQUENCY-DEPENDENT HYPERPOLARIZABILITIES INCLUDING ELECTRON CORRELATION-EFFECTS
    RICE JE, HANDY NC
    INT J QUANTUM CHEM, 1992, 1, 91-118.


    COMPARISON OF THE BRUECKNER AND COUPLED-CLUSTER APPROACHES TO ELECTRON CORRELATION
    LEE TJ, KOBAYASHI R, HANDY NC, AMOS RD
    J CHEM PHYS, 1992, 12, 8931-8937.


    AN INVESTIGATION OF THE 3 OXIDATION FORMS OF LUMIFLAVIN
    VAZQUEZ SA, ANDREWS JS, MURRAY CW, AMOS RD, HANDY NC
    J CHEM SOC PERK T 2, 1992-06, 6, 889-895.


    CUMULATIVE REACTION PROBABILITIES FOR H+H2-]H2+H FROM A KNOWLEDGE OF THE ANHARMONIC-FORCE FIELD
    COHEN MJ, HANDY NC, HERNANDEZ R, MILLER WH
    CHEM PHYS LETT, 1992, 4, 407-416.


    IMPLICATIONS OF UNITARY INVARIANCE FOR GRADIENT THEORY
    JAYATILAKA D, HANDY NC
    INT J QUANTUM CHEM, 1992, 3, 445-458.


    BOND LENGTH AND REACTIVITY - THE GAUCHE EFFECT - A COMBINED CRYSTALLOGRAPHIC AND THEORETICAL INVESTIGATION OF THE EFFECTS OF BETA-SUBSTITUENTS ON C-OX BOND LENGTH
    AMOS RD, HANDY NC, JONES PG, KIRBY AJ, PARKER JK, PERCY JM, SU MD
    J CHEM SOC PERK T 2, 1992-04, 4, 549-558.


    HIGHER ANALYTIC DERIVATIVES.3. GEOMETRICAL DERIVATIVES OF THE DIPOLE AND DIPOLE POLARIZABILITIES
    JAYATILAKA D, MASLEN PE, AMOS RD, HANDY NC
    MOL PHYS, 1992, 2, 271-291.

    1991


    ANHARMONIC VIBRATIONAL PROPERTIES OF CH2F2 - A COMPARISON OF THEORY AND EXPERIMENT
    AMOS RD, HANDY NC, GREEN WH, JAYATILAKA D, WILLETTS A, PALMIERI P
    J CHEM PHYS, 1991, 11, 8323-8336.


    HIGHER ANALYTIC DERIVATIVES.2. THE 4TH DERIVATIVE OF SELF-CONSISTENT-FIELD ENERGY
    MASLEN PE, JAYATILAKA D, COLWELL SM, AMOS RD, HANDY NC
    J CHEM PHYS, 1991, 10, 7409-7417.


    RESTRICTED MOLLER-PLESSET THEORY FOR OPEN-SHELL MOLECULES
    KNOWLES PJ, ANDREWS JS, AMOS RD, HANDY NC, POPLE JA
    CHEM PHYS LETT, 1991, 02-Mar, 130-136.


    GRADIENT THEORY APPLIED TO THE BRUECKNER DOUBLES METHOD
    KOBAYASHI R, HANDY NC, AMOS RD, TRUCKS GW, FRISCH MJ, POPLE JA
    J CHEM PHYS, 1991, 9, 6723-6733.


    OPEN-SHELL MOLLER-PLESSET PERTURBATION-THEORY
    AMOS RD, ANDREWS JS, HANDY NC, KNOWLES PJ
    CHEM PHYS LETT, 1991, 03-Apr, 256-264.


    THE ANALYTIC GRADIENT OF THE PERTURBATIVE TRIPLE EXCITATIONS CORRECTION TO THE BRUECKNER DOUBLES METHOD
    KOBAYASHI R, AMOS RD, HANDY NC
    CHEM PHYS LETT, 1991, 01-Mar, 195-202.


    SPIN CONTAMINATION IN SINGLE-DETERMINANT WAVE-FUNCTIONS
    ANDREWS JS, JAYATILAKA D, BONE RGA, HANDY NC, AMOS RD
    CHEM PHYS LETT, 1991, 5, 423-431.


    VARIATIONAL ROVIBRATIONAL STUDIES OF 3-ATOM AND 4-ATOM MOLECULES
    HANDY NC
    ABSTR PAP AM CHEM S, 1991, 30-PHYS.


    FREQUENCY-DEPENDENT HYPERPOLARIZABILITIES
    RICE JE, HANDY NC
    ABSTR PAP AM CHEM S, 1991, 342-PHYS.


    VIBRATION-ROTATION COORDINATES AND KINETIC-ENERGY OPERATORS FOR POLYATOMIC-MOLECULES
    BRAMLEY MJ, GREEN WH, HANDY NC
    MOL PHYS, 1991, 6, 1183-1208.


    A STUDY OF THE GROUND ELECTRONIC STATE OF DISULPHANE
    SU MD, WILLETTS A, BRAMLEY MJ, HANDY NC
    MOL PHYS, 1991, 6, 1209-1233.


    HIGHER ANALYTIC DERIVATIVES.1. A NEW IMPLEMENTATION FOR THE 3RD DERIVATIVE OF THE SCF ENERGY
    COLWELL SM, JAYATILAKA D, MASLEN PE, AMOS RD, HANDY NC
    INT J QUANTUM CHEM, 1991-08, 2, 179-199.


    SOME INVESTIGATIONS OF THE MP2-R12 METHOD
    BEARPARK MJ, HANDY NC, AMOS RD, MASLEN PE
    THEOR CHIM ACTA, 1991-07, 5, 361-372.


    THE CALCULATION OF FREQUENCY-DEPENDENT POLARIZABILITIES AS PSEUDO-ENERGY DERIVATIVES
    RICE JE, HANDY NC
    J CHEM PHYS, 1991, 7, 4959-4971.


    THEORETICAL ASSIGNMENT OF THE VISIBLE SPECTRUM OF SINGLET METHYLENE
    GREEN WH, HANDY NC, KNOWLES PJ, CARTER S
    J CHEM PHYS, 1991, 1, 118-132.


    TRANSITION-STATES FROM MOLECULAR SYMMETRY GROUPS - ANALYSIS OF NONRIGID ACETYLENE TRIMER
    BONE RGA, ROWLANDS TW, HANDY NC, STONE AJ
    MOL PHYS, 1991-01, 1, 33-73.

    1990


    FREQUENCY-DEPENDENT HYPERPOLARIZABILITIES WITH APPLICATION TO FORMALDEHYDE AND METHYL-FLUORIDE
    RICE JE, AMOS RD, COLWELL SM, HANDY NC, SANZ J
    J CHEM PHYS, 1990, 12, 8828-8839.


    ABINITIO STUDIES OF INTERNAL-ROTATION BARRIERS AND VIBRATIONAL FREQUENCIES OF (C2H2)2, (CO2)2, AND C2H2-CO2
    BONE RGA, HANDY NC
    THEOR CHIM ACTA, 1990-12, 3, 133-163.


    A VARIATIONAL METHOD FOR THE CALCULATION OF SPIN ROVIBRONIC LEVELS OF RENNER-TELLER TRIATOMIC-MOLECULES
    CARTER S, HANDY NC, ROSMUS P, CHAMBAUD G
    MOL PHYS, 1990, 3, 605-622.


    VIBRATIONAL PROPERTIES OF (R)-METHYLTHIIRANE FROM MOLLER-PLESSET PERTURBATION-THEORY
    AMOS RD, HANDY NC, PALMIERI P
    J CHEM PHYS, 1990, 8, 5796-5804.


    THE PREDICTION OF SPECTROSCOPIC PROPERTIES FROM QUARTIC CORRELATED FORCE-FIELDS - HCCF, HFCO, SIH3+
    GREEN WH, JAYATILAKA D, WILLETTS A, AMOS RD, HANDY NC
    J CHEM PHYS, 1990, 7, 4965-4981.


    PROJECTED UNRESTRICTED MOLLER-PLESSET 2ND-ORDER ENERGIES AND GRADIENTS
    HANDY NC, SU MD, COFFIN J, AMOS RD
    J CHEM PHYS, 1990, 6, 4123-4128.


    HIGHLY VIBRATIONALLY EXCITED HCN - COMMENT
    CARTER S, MILLS IM, HANDY NC
    J CHEM PHYS, 1990, 5, 3722-3723.


    ABINITIO CALCULATION OF ANHARMONIC CONSTANTS FOR A TRANSITION-STATE, WITH APPLICATION TO SEMICLASSICAL TRANSITION-STATE TUNNELING PROBABILITIES
    MILLER WH, HERNANDEZ R, HANDY NC, JAYATILAKA D, WILLETTS A
    CHEM PHYS LETT, 1990, 1, 62-68.


    VARIATIONAL CALCULATIONS OF ROVIBRATIONAL STATES - A PRECISE HIGH-ENERGY POTENTIAL SURFACE FOR HCN
    CARTER S, HANDY NC, MILLS IM
    PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1990, 1625, 309-327.


    ANHARMONIC CORRECTIONS TO VIBRATIONAL TRANSITION INTENSITIES
    WILLETTS A, HANDY NC, GREEN WH, JAYATILAKA D
    JOURNAL OF PHYSICAL CHEMISTRY, 1990, 14, 5608-5616.


    40 YEARS OF QUANTUM-CHEMISTRY - AN INTERNATIONAL-CONFERENCE IN HONOR OF POPLE,JOHN,A. - INTRODUCTORY-REMARKS
    HANDY NC, SCHAEFER HF
    J PHYS CHEM-US, 1990, 14, 5417-5419.


    ABINITIO STUDIES OF ACETYLENE TETRAMER AND PENTAMER
    BONE RGA, AMOS RD, HANDY NC
    J CHEM SOC FARADAY T, 1990, 11, 1931-1941.


    ABINITIO PREDICTION OF FUNDAMENTAL, OVERTONE AND COMBINATION BAND INFRARED INTENSITIES
    GREEN WH, WILLETTS A, JAYATILAKA D, HANDY NC
    CHEM PHYS LETT, 1990, 01-Feb, 127-137.


    SIZE-CONSISTENT BRUECKNER THEORY LIMITED TO DOUBLE AND TRIPLE SUBSTITUTIONS
    RAGHAVACHARI K, POPLE JA, REPLOGLE ES, HEADGORDON M, HANDY NC
    CHEM PHYS LETT, 1990, 01-Feb, 115-121.


    A THEORETICAL-STUDY OF THE REACTION OF GROUND-STATE SILICON WITH ETHYLENE AND ACETYLENE
    SU MD, AMOS RD, HANDY NC
    J AM CHEM SOC, 1990, 4, 1499-1504.

    1989


    SIZE-CONSISTENT BRUECKNER THEORY LIMITED TO DOUBLE SUBSTITUTIONS
    HANDY NC, POPLE JA, HEADGORDON M, RAGHAVACHARI K, TRUCKS GW
    CHEM PHYS LETT, 1989, 02-Mar, 185-192.


    A NUMERICALLY STABLE PROCEDURE FOR CALCULATING MOLLER-PLESSET ENERGY DERIVATIVES, DERIVED USING THE THEORY OF LAGRANGIANS
    HELGAKER T, JORGENSEN P, HANDY NC
    THEOR CHIM ACTA, 1989-11, 4, 227-245.


    THE CALCULATION OF VIBRATIONAL-ENERGY LEVELS BY SEMICLASSICAL AND QUANTUM METHODOLOGY - A REVIEW
    HANDY NC
    INT REV PHYS CHEM, 1989-10, 4, 275-288.


    STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACE OF (C2H2)3
    BONE RGA, MURRAY CW, AMOS RD, HANDY NC
    CHEM PHYS LETT, 1989, 2, 166-174.


    UNLIMITED FULL CONFIGURATION-INTERACTION CALCULATIONS
    KNOWLES PJ, HANDY NC
    J CHEM PHYS, 1989, 4, 2396-2398.


    BENCHMARK CALCULATIONS OF 1ST PRINCIPLES ROTATIONAL AND RO-VIBRATIONAL LINE STRENGTHS
    CARTER S, ROSMUS P, HANDY NC, MILLER S, TENNYSON J, SUTCLIFFE BT
    COMPUT PHYS COMMUN, 1989-08, 1, 71-75.


    A STUDY OF THE GROUND ELECTRONIC STATE OF HYDROGEN-PEROXIDE
    WILLETTS A, GAW JF, HANDY NC, CARTER S
    J MOL SPECTROSC, 1989-06, 2, 370-388.


    THE MOLECULAR-STRUCTURE AND VIBRATIONAL-SPECTRUM OF THE CYCLOPROPENYL CATION, C3H3+, AND ITS DEUTERATED ISOTOPOMERS
    LEE TJ, WILLETTS A, GAW JF, HANDY NC
    J CHEM PHYS, 1989, 8, 4330-4340.


    A DETERMINANT BASED FULL CONFIGURATION-INTERACTION PROGRAM
    KNOWLES PJ, HANDY NC
    COMPUT PHYS COMMUN, 1989-04, 1, 75-83.


    THEORETICAL ROTATIONAL VIBRATIONAL-SPECTRUM OF H2S
    SENEKOWITSCH J, CARTER S, ZILCH A, WERNER HJ, HANDY NC, ROSMUS P
    J CHEM PHYS, 1989, 2, 783-794.


    MODERN ELECTRONIC-STRUCTURE CALCULATIONS - THE ACCURATE PREDICTION OF SPECTROSCOPIC BAND ORIGINS
    HANDY NC
    SUPERCOMPUTER ALGORITHMS FOR REACTIVITY, DYNAMICS AND KINETICS OF SMALL MOLECULES, 1989, 23-36.


    GRADIENT THEORY - ITS APPLICATION TO THE EXTENDED HARTREE-FOCK METHOD
    HANDY NC, RICE JE
    QUANTUM CHEMISTRY : BASIC ASPECTS, ACTUAL TRENDS, 1989, 145-167.

    1988


    THE VIBRATIONAL CIRCULAR-DICHROISM OF DIMETHYLCYCLOPROPANE IN THE C-H STRETCHING REGION
    AMOS RD, HANDY NC, DRAKE AF, PALMIERI P
    J CHEM PHYS, 1988, 12, 7287-7297.


    THE STRUCTURE AND HARMONIC VIBRATIONAL FREQUENCIES OF THE WEAKLY BOUND COMPLEXES FORMED BY HF WITH CO, CO2 AND N2O
    ALBERTS IL, HANDY NC, SIMANDIRAS ED
    THEOR CHIM ACTA, 1988-11, 5, 415-428.


    QUANTUM-CHEMISTRY IN THE UNIVERSITY OF CAMBRIDGE
    HANDY NC
    INT REV PHYS CHEM, 1988-10, 4, 351-370.


    THE PREDICTION OF MICROWAVE AND INFRARED-SPECTRA OF TRIATOMIC-MOLECULES
    HANDY NC, CARTER S, ROSMUS P, SENEKOWITSCH J
    ABSTR PAP AM CHEM S, 1988, 50-PHYS.


    THE ACCURATE CALCULATION OF MOLECULAR-PROPERTIES BY ABINITIO METHODS
    AMOS RD, GAW JF, HANDY NC, CARTER S
    J CHEM SOC FARAD T 2, 1988-09, 1247-1261.


    PROCEEDINGS OF FARADAY SYMPOSIUM 23 ON MOLECULAR VIBRATIONS - GENERAL DISCUSSION
    BOTSCHWINA P, HANDY NC, HALONEN L, GAW JF, HA TK, LEWERENZ M, QUACK M, SHEPPARD N, DUNCAN JL, BRODERSEN S, BAGGOTT JE, LAW DW, LEHMANN KK, HUTCHINSON JS, WINNEWISSER M, HOLME TA, CARNEY GD, DUXBURY G, TENNYSON J, CHILD MS, CHAMBERS AV, SUTCLIFFE BT, JENSEN P, MARQUARDT R, NEWNHAM DA, HENRY BR, MILLS IM, COY SL, CALDOW GL, SMITH AM, WALSH R, ASHFOLD MNR, MCKEAN DC, WATTS RO, CARRASQUILLO E, UTZ AL, CRIM FF, TEMPS F, SANTAMARIA J, GETINOGONZALEZ C, EZRA GS, SIMONS JP, GARCIAAYLLON A, LEVINE RD
    J CHEM SOC FARAD T 2, 1988-09, 1555-1642.


    CALCULATIONS OF THE RO-VIBRATIONAL ABSORPTION TRANSITION-PROBABILITIES IN TRIATOMIC-MOLECULES
    CARTER S, SENEKOWITSCH J, HANDY NC, ROSMUS P
    MOL PHYS, 1988-09, 1, 143-160.


    A VARIATIONAL METHOD FOR THE DETERMINATION OF THE VIBRATIONAL (J=0) ENERGY-LEVELS OF ACETYLENE, USING A HAMILTONIAN IN INTERNAL COORDINATES
    CARTER S, HANDY NC
    COMPUT PHYS COMMUN, 1988-09, 01-Feb, 49-58.


    ABINITIO QUANTUM-CHEMISTRY ON MICROCOMPUTERS
    COLWELL SM, HANDY NC
    THEOCHEM-J MOL STRUC, 1988-09, 197-203.


    MOLLER-PLESSET 3RD ORDER CALCULATIONS WITH LARGE BASIS-SETS
    ALBERTS IL, HANDY NC
    J CHEM PHYS, 1988, 4, 2107-2115.


    THE ANHARMONIC POTENTIAL FUNCTION OF METHYLENE FLUORIDE - SCF ABINITIO COMPUTATIONS OF THE CUBIC FORCE-FIELD AND ANALYSIS OF VIBRATION-ROTATION INTERACTION CONSTANTS
    GAW JF, HANDY NC, PALMIERI P, DEGLI ESPOSTI A
    J CHEM PHYS, 1988, 2, 959-967.


    CONVERGENCE OF PROJECTED UNRESTRICTED HARTREE-FOCK MOLLER-PLESSET SERIES
    KNOWLES PJ, HANDY NC
    J PHYS CHEM-US, 1988, 11, 3097-3100.


    THE ANALYTIC GRADIENT FOR THE COUPLED PAIR FUNCTIONAL METHOD - FORMULA AND APPLICATION FOR HCL, H2CO, AND THE DIMER H2CO-HCL
    RICE JE, LEE TJ, HANDY NC
    J CHEM PHYS, 1988, 11, 7011-7023.


    PROJECTED UNRESTRICTED MOLLER-PLESSET 2ND-ORDER ENERGIES
    KNOWLES PJ, HANDY NC
    J CHEM PHYS, 1988, 11, 6991-6998.


    VIBRATIONAL CIRCULAR-DICHROISM OF PROPYLENE-OXIDE
    KAWIECKI RW, DEVLIN F, STEPHENS PJ, AMOS RD, HANDY NC
    CHEM PHYS LETT, 1988, 5, 411-417.


    GAUGE DEPENDENCE OF VIBRATIONAL ROTATIONAL STRENGTHS - NHDT
    JALKANEN KJ, STEPHENS PJ, AMOS RD, HANDY NC
    J PHYS CHEM-US, 1988, 7, 1781-1785.


    CORRELATED ABINITIO HARMONIC FREQUENCIES AND INFRARED INTENSITIES FOR FURAN, PYRROLE, AND THIOPHENE
    SIMANDIRAS ED, HANDY NC, AMOS RD
    J PHYS CHEM-US, 1988, 7, 1739-1742.


    THEORY OF VIBRATIONAL CIRCULAR-DICHROISM - TRANS-2,3-DIDEUTERIOOXIRANE
    JALKANEN KJ, STEPHENS PJ, AMOS RD, HANDY NC
    J AM CHEM SOC, 1988, 6, 2012-2013.


    STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACES OF (C2H2)2, (C2H2)3, AND (C2H4)2
    ALBERTS IL, ROWLANDS TW, HANDY NC
    J CHEM PHYS, 1988, 6, 3811-3816.


    2ND-ORDER PERTURBATION-THEORY AND CONFIGURATION-INTERACTION THEORY APPLIED TO MEDIUM-SIZED MOLECULES - CYCLOPROPANE, ETHYLENIMINE, ETHYLENE-OXIDE, FLUOROETHANE, AND ACETALDEHYDE
    SIMANDIRAS ED, AMOS RD, HANDY NC, LEE TJ, RICE JE, REMINGTON RB, SCHAEFER HF
    J AM CHEM SOC, 1988, 5, 1388-1393.


    ON THE NECESSITY OF F BASIS FUNCTIONS FOR BENDING FREQUENCIES
    SIMANDIRAS ED, RICE JE, LEE TJ, AMOS RD, HANDY NC
    J CHEM PHYS, 1988, 5, 3187-3195.


    THE MICROCOMPUTER AS A TEACHING TOOL FOR MOLECULAR-ORBITAL THEORY
    COLWELL SM, HANDY NC
    J CHEM EDUC, 1988-01, 1, 21-23.

    1987


    BASIS SET DEPENDENCE OF ABINITIO PREDICTIONS OF VIBRATIONAL ROTATIONAL STRENGTHS - NHDT
    JALKANEN KJ, STEPHENS PJ, AMOS RD, HANDY NC
    CHEM PHYS LETT, 1987, 03-Apr, 153-158.


    THE ANALYTIC CONFIGURATION-INTERACTION GRADIENT-METHOD - THE CALCULATION OF ONE ELECTRON PROPERTIES
    RENDELL APL, BACSKAY GB, HUSH NS, HANDY NC
    J CHEM PHYS, 1987, 10, 5976-5986.


    THEORY OF VIBRATIONAL CIRCULAR-DICHROISM - TRANS-1(S),2(S)-DICYANOCYCLOPROPANE
    JALKANEN KJ, STEPHENS PJ, AMOS RD, HANDY NC
    J AM CHEM SOC, 1987, 23, 7193-7194.


    THE STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE ARH3+ ION AND ITS ISOTOPOMERS
    SIMANDIRAS ED, GAW JF, HANDY NC
    CHEM PHYS LETT, 1987, 3, 166-174.


    THE IMPACT OF SUPERCOMPUTERS ON CHEMISTRY - INTERNATIONAL-CONFERENCE HELD AT UNIVERSITY-OF-LONDON, APRIL, 1987
    HANDY NC
    THEOR CHIM ACTA, 1987-11, 4, 233-235.


    A THEORETICAL DETERMINATION OF THE ROVIBRATIONAL ENERGY-LEVELS OF THE WATER MOLECULE
    CARTER S, HANDY NC
    J CHEM PHYS, 1987, 8, 4294-4301.


    AN MCSCF STUDY OF THE X 2B2, 2A2 AND 2 2B2 STATES OF BENZYL
    RICE JE, HANDY NC, KNOWLES PJ
    J CHEM SOC FARAD T 2, 1987-09, 1643-1649.


    ACCURATE ABINITIO PREDICTION OF MOLECULAR GEOMETRIES AND SPECTROSCOPIC CONSTANTS, USING SCF AND MP2 ENERGY DERIVATIVES
    HANDY NC, GAW JF, SIMANDIRAS ED
    J CHEM SOC FARAD T 2, 1987-09, 1577-1593.


    SLOW CONVERGENCE OF THE MOLLER-PLESSET PERTURBATION-SERIES - THE DISSOCIATION-ENERGY OF HYDROGEN-CYANIDE AND THE ELECTRON-AFFINITY OF THE CYANO RADICAL
    NOBES RH, POPLE JA, RADOM L, HANDY NC, KNOWLES PJ
    CHEM PHYS LETT, 1987, 5, 481-485.


    THE ANALYTIC EVALUATION OF 2ND-ORDER MOLLER-PLESSET (MP2) DIPOLE-MOMENT DERIVATIVES
    SIMANDIRAS ED, AMOS RD, HANDY NC
    CHEM PHYS, 1987, 1, 9-20.


    THE DERIVATION OF VIBRATION-ROTATION KINETIC-ENERGY OPERATORS, IN INTERNAL COORDINATES
    HANDY NC
    MOL PHYS, 1987-05, 1, 207-223.


    RADIATIVE DECAY LIFETIMES OF CH2-
    OKUMURA M, YEH LI, NORMAND D, VANDENBIESEN JJH, BUSTAMENTE SW, LEE YT, LEE TJ, HANDY NC, SCHAEFER HF
    J CHEM PHYS, 1987, 7, 3807-3815.


    A METHOD FOR THE DETERMINATION OF THE EIGENVALUES OF A VERY LARGE MATRIX - APPLICATION TO VIBRATIONAL-ENERGY LEVELS
    CARTER S, HANDY NC
    COMPUT PHYS COMMUN, 1987-04, 01-Feb, 1-9.


    HYDROGEN-BONDED COMPLEXES INVOLVING HF AND HCL - THE EFFECTS OF ELECTRON CORRELATION AND ANHARMONICITY
    AMOS RD, GAW JF, HANDY NC, SIMANDIRAS ED, SOMASUNDRAM K
    THEOR CHIM ACTA, 1987-03, 1, 41-57.


    ON THE HIGH-ACCURACY OF MP2-OPTIMIZED GEOMETRIES AND HARMONIC FREQUENCIES WITH LARGE BASIS-SETS
    SIMANDIRAS ED, HANDY NC, AMOS RD
    CHEM PHYS LETT, 1987, 4, 324-330.


    EFFICIENT CALCULATION OF VIBRATIONAL MAGNETIC DIPOLE TRANSITION MOMENTS AND ROTATIONAL STRENGTHS
    AMOS RD, HANDY NC, JALKANEN KJ, STEPHENS PJ
    CHEM PHYS LETT, 1987, 1, 21-26.

    1986


    THE VARIATIONAL METHOD FOR THE CALCULATION OF RO-VIBRATIONAL ENERGY-LEVELS
    CARTER S, HANDY NC
    COMPUT PHYS REP, 1986-12, 3, 115-172.


    DISILENE, SILYLSILYLENE AND THEIR CATIONS
    SOMASUNDRAM K, AMOS RD, HANDY NC
    THEOR CHIM ACTA, 1986-12, 6, 393-406.


    GENERALIZATION OF ANALYTIC ENERGY 3RD DERIVATIVES FOR THE RHF CLOSED-SHELL WAVE-FUNCTION - DERIVATIVE ENERGY AND INTEGRAL FORMALISMS AND THE PREDICTION OF VIBRATION-ROTATION INTERACTION CONSTANTS
    GAW JF, YAMAGUCHI Y, SCHAEFER HF, HANDY NC
    J CHEM PHYS, 1986, 9, 5132-5142.


    THE EFFICIENT EVALUATION OF CONFIGURATION-INTERACTION ANALYTIC ENERGY 2ND DERIVATIVES - APPLICATION TO HYDROGEN THIOPEROXIDE, HSOH
    LEE TJ, HANDY NC, RICE JE, SCHEINER AC, SCHAEFER HF
    J CHEM PHYS, 1986, 7, 3930-3938.


    A STUDY OF NITROSYL FLUORIDE
    ALBERTS IL, HANDY NC, PALMIERI P
    CHEM PHYS LETT, 1986, 2, 176-180.


    BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2
    BAUSCHLICHER CW, LANGHOFF SR, TAYLOR PR, HANDY NC, KNOWLES PJ
    J CHEM PHYS, 1986, 3, 1469-1474.


    ON THE ACCURACY OF HIGHER-ORDER FORCE-CONSTANTS CALCULATED AT THE SELF-CONSISTENT FIELD LEVEL OF THEORY
    GAW JF, HANDY NC
    CHEM PHYS LETT, 1986, 2, 182-188.


    THE ANALYTIC CONFIGURATION-INTERACTION GRADIENT-METHOD - APPLICATION TO THE CYCLIC AND OPEN ISOMERS OF THE S-3 MOLECULE
    RICE JE, AMOS RD, HANDY NC, LEE TJ, SCHAEFER HF
    J CHEM PHYS, 1986, 2, 963-968.


    ABINITIO CALCULATION FOR PROPERTIES OF HYDROGEN-BONDED COMPLEXES H3N=HCN, HCN=HCN, HCN=HF, H2O=HF
    SOMASUNDRAM K, AMOS RD, HANDY NC
    THEOR CHIM ACTA, 1986-06, 05-Jun, 491-503.


    REACTIONS INVOLVING CO2, H2O, AND NH3 - THE FORMATION OF (I) CARBAMIC ACID, (II) UREA, AND (III) CARBONIC-ACID
    BUCKINGHAM AD, HANDY NC, RICE JE, SOMASUNDRAM K, DIJKGRAAF C
    J COMPUT CHEM, 1986-06, 3, 283-293.


    THE DIAGONAL CORRECTION TO THE BORN-OPPENHEIMER APPROXIMATION - ITS EFFECT ON THE SINGLET-TRIPLET SPLITTING OF CH2 AND OTHER MOLECULAR EFFECTS
    HANDY NC, YAMAGUCHI Y, SCHAEFER HF
    J CHEM PHYS, 1986, 8, 4481-4484.


    SPIN-ORBIT AND DIAGONAL BORN-OPPENHEIMER CORRECTIONS FOR THE REACTION F+H-2-]HF+H
    HANDY NC, LEE TJ, MILLER WH
    CHEM PHYS LETT, 1986, 1, 12-18.


    ON THE ASSIGNMENT OF THE NU-2 AND NU-3 VIBRATIONAL LEVELS OF C2H4+
    SOMASUNDRAM K, HANDY NC
    J CHEM PHYS, 1986, 5, 2899-2901.


    A THEORETICAL-STUDY OF THE REACTION OF CA(4S4P3P) WITH H-2
    SIMANDIRAS ED, HANDY NC
    J CHEM SOC FARAD T 2, 1986-02, 269-274.


    THE BINDING-ENERGIES OF SMALL BERYLLIUM CLUSTERS
    HARRISON RJ, HANDY NC
    CHEM PHYS LETT, 1986, 4, 321-326.


    AN EFFICIENT PROCEDURE FOR THE CALCULATION OF THE VIBRATIONAL-ENERGY LEVELS OF ANY TRIATOMIC MOLECULE
    CARTER S, HANDY NC
    MOL PHYS, 1986-01, 1, 175-185.

    1985


    THE ELIMINATION OF SINGULARITIES IN DERIVATIVE CALCULATIONS
    HANDY NC, AMOS RD, GAW JF, RICE JE, SIMANDIRAS ED
    CHEM PHYS LETT, 1985, 2, 151-158.


    THE CALCULATION OF HIGHER-ORDER ENERGIES IN THE MANY-BODY PERTURBATION-THEORY SERIES
    KNOWLES PJ, SOMASUNDRAM K, HANDY NC, HIRAO K
    CHEM PHYS LETT, 1985, 1, 8-12.


    REACTION-PATH CURVATURE EFFECTS IN THE ISOMERIZATION OF THE METHOXY RADICAL
    COLWELL SM, HANDY NC
    J CHEM PHYS, 1985, 3, 1281-1290.


    QUANTUM MONTE-CARLO CALCULATIONS ON BE AND LIH
    HARRISON RJ, HANDY NC
    CHEM PHYS LETT, 1985, 3, 257-263.


    QUANTUM-CHEMISTRY ON MICROCOMPUTERS
    COLWELL SM, MARSHALL AR, AMOS RD, HANDY NC
    CHEM BRIT, 1985, 7, 655-&.


    ON THE CONVERGENCE OF THE MOLLER-PLESSET PERTURBATION-SERIES
    HANDY NC, KNOWLES PJ, SOMASUNDRAM K
    THEOR CHIM ACTA, 1985, 1, 87-100.


    MICROCOMPUTERS IN ORGANIC-CHEMISTRY
    HANDY NC, COLWELL SM, MARSHALL AR
    CHEM ENG NEWS, 1985, 48, 2-2.


    ABINITIO QUADRATIC, CUBIC AND QUARTIC FORCE-CONSTANTS FOR THE CALCULATION OF SPECTROSCOPIC CONSTANTS
    GAW JF, HANDY NC
    CHEM PHYS LETT, 1985, 04-May, 321-329.


    ABINITIO PREDICTION OF PROPERTIES OF CO2, NH3, AND CO2=NH3
    AMOS RD, HANDY NC, KNOWLES PJ, RICE JE, STONE AJ
    J PHYS CHEM-US, 1985, 11, 2186-2192.

    1984


    THE VIBRATIONAL LEVELS OF C2H2 USING AN INTERNAL COORDINATE VIBRATIONAL HAMILTONIAN
    CARTER S, HANDY NC
    MOL PHYS, 1984, 4, 1033-1039.


    THE LOW-LYING STATES OF SILYLENE
    RICE JE, HANDY NC
    CHEM PHYS LETT, 1984, 04-May, 365-374.


    THE LENNARD-JONES LECTURE - THE VALUE OF VERY-HIGH-ACCURACY CALCULATIONS IN QUANTUM-CHEMISTRY
    HANDY NC
    FARADAY SYMP CHEM S, 1984, 19, 17-37.


    THE HO2+ MOLECULAR ION - GEOMETRICAL STRUCTURE AND VIBRATIONAL FREQUENCIES
    RAINE GP, SCHAEFER HF, HANDY NC
    J CHEM PHYS, 1984, 1, 319-324.


    THE ETHYLENE RADICAL CATION - TWISTED OR PLANAR
    HANDY NC, NOBES RH, WERNER HJ
    CHEM PHYS LETT, 1984, 5, 459-463.


    STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE A' AND A'' STATES OF THE CH3O RADICAL
    COLWELL SM, AMOS RD, HANDY NC
    CHEM PHYS LETT, 1984, 6, 525-531.


    ON THE EVALUATION OF ANALYTIC ENERGY DERIVATIVES FOR CORRELATED WAVE-FUNCTIONS
    HANDY NC, SCHAEFER HF
    J CHEM PHYS, 1984, 11, 5031-5033.


    A VARIATIONAL METHOD FOR THE CALCULATION OF RO-VIBRONIC LEVELS OF ANY ORBITALLY DEGENERATE (RENNER-TELLER) TRIATOMIC MOLECULE
    CARTER S, HANDY NC
    MOL PHYS, 1984, 6, 1367-1391.


    A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD
    KNOWLES PJ, HANDY NC
    CHEM PHYS LETT, 1984, 04-May, 315-321.


    ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL MCSCF WAVE-FUNCTIONS
    HOFFMANN MR, FOX DJ, GAW JF, OSAMURA Y, YAMAGUCHI Y, GREV RS, FITZGERALD G, SCHAEFER HF, KNOWLES PJ, HANDY NC
    J CHEM PHYS, 1984, 6, 2660-2668.


    AN ACCURATE VARIATIONAL WAVEFUNCTION FOR LITHIUM HYDRIDE
    HANDY NC, HARRISON RJ, KNOWLES PJ, SCHAEFER HF
    J PHYS CHEM-US, 1984, 21, 4852-4854.


    ABINITIO CALCULATION FOR THE FUNDAMENTAL FREQUENCIES OF H2O
    SEXTON GJ, HANDY NC
    MOL PHYS, 1984, 6, 1321-1330.

    1983


    THEORETICAL PHOTOELECTRON-SPECTROSCOPY OF THE NITRITE ION
    HARRISON RJ, HANDY NC
    CHEM PHYS LETT, 1983, 04-May, 410-412.


    FULL CI RESULTS FOR BE-2 AND (H-2)2 IN LARGE BASIS-SETS
    HARRISON RJ, HANDY NC
    CHEM PHYS LETT, 1983, 2, 97-101.


    FULL CI CALCULATIONS ON BH, H2O, NH3 AND HF
    HARRISON RJ, HANDY NC
    CHEM PHYS LETT, 1983, 04-May, 386-391.


    ELECTROMAGNETIC PROPERTIES OF BH (SIGMA-1+) USING CASSCF WAVEFUNCTIONS
    DABORN GT, HANDY NC
    MOL PHYS, 1983, 6, 1277-1288.


    'DANCE OF THE LUMP'
    HANDY NC
    NEW ENGL REV BREAD L, 1983, 3, 320-320.


    A VARIATIONAL METHOD FOR THE CALCULATION OF ROVIBRATIONAL LEVELS OF ANY TRIATOMIC MOLECULE
    CARTER S, HANDY NC, SUTCLIFFE BT
    MOL PHYS, 1983, 3, 745-748.


    A POTENTIAL-ENERGY SURFACE FOR THE GROUND-STATE OF CH2
    KNOWLES P, HANDY NC, CARTER S
    MOL PHYS, 1983, 3, 681-694.

    1982


    THE SHAPE-DRIVEN GRAPHICAL UNITARY-GROUP APPROACH TO THE ELECTRON CORRELATION-PROBLEM - APPLICATION TO THE ETHYLENE MOLECULE
    SAXE P, FOX DJ, SCHAEFER HF, HANDY NC
    J CHEM PHYS, 1982, 11, 5584-5592.


    THE SHAPE DRIVEN GRAPHICAL UNITARY-GROUP APPROACH - AN OPEN-ENDED DIRECT CI METHOD
    SAXE P, HANDY NC, FOX DJ, SCHAEFER HF
    ABSTR PAP AM CHEM S, 1982, MAR, 150-PHYS.


    STUDIES USING THE CASSCF WAVEFUNCTION
    KNOWLES PJ, SEXTON GJ, HANDY NC
    CHEM PHYS, 1982, 3, 337-347.


    ON THE CALCULATION OF VIBRATION-ROTATION ENERGY-LEVELS OF QUASILINEAR MOLECULES
    CARTER S, HANDY NC
    J MOL SPECTROSC, 1982, 1, 9-19.


    EQUILIBRIUM GEOMETRIES AND VIBRATIONAL FREQUENCIES FOR O2H+
    RAINE GP, SCHAEFER HF, HANDY NC
    ABSTR PAP AM CHEM S, 1982, MAR, 158-PHYS.


    A VARIATIONAL METHOD FOR THE CALCULATION OF VIBRATIONAL LEVELS OF ANY TRIATOMIC MOLECULE
    CARTER S, HANDY NC
    MOL PHYS, 1982, 6, 1445-1455.

    1981


    THE CALCULATION OF 2ND-ORDER MOLECULAR-PROPERTIES AT THE CI LEVEL OF ACCURACY - THE MAGNETIZABILITY OF LIH
    DABORN GT, HANDY NC
    CHEM PHYS LETT, 1981, 2, 201-208.


    METHYLENE SINGLET-TRIPLET SEPARATION - AN EXPLICIT VARIATIONAL TREATMENT OF MANY-BODY CORRELATION-EFFECTS
    SAXE P, SCHAEFER HF, HANDY NC
    J PHYS CHEM-US, 1981, 7, 745-747.


    EXACT SOLUTION (WITHIN A DOUBLE-ZETA BASIS SET) OF THE SCHRODINGER ELECTRONIC EQUATION FOR WATER
    SAXE P, SCHAEFER HF, HANDY NC
    CHEM PHYS LETT, 1981, 2, 202-204.


    CORRECTION
    HANDY NC
    CHEM PHYS LETT, 1981, 1, 216-216.


    AN IMPROVED POTENTIAL SURFACE FOR FORMALDEHYDE
    HANDY NC, CARTER S
    CHEM PHYS LETT, 1981, 1, 118-124.

    1980


    THE INCLUSION OF HIGH-ORDER REPLACEMENTS IN CONFIGURATION-INTERACTION CALCULATIONS - APPLICATION TO H3O+ INVERSION BARRIER
    FERGUSON WI, HANDY NC
    CHEM PHYS LETT, 1980, 1, 95-100.


    THE CALCULATION OF 2ND-ORDER MOLECULAR-PROPERTIES AT THE CONFIGURATION-INTERACTION LEVEL OF ACCURACY
    DABORN GT, FERGUSON WI, HANDY NC
    CHEM PHYS, 1980, 2, 255-263.


    REACTION-PATH HAMILTONIAN FOR POLYATOMIC-MOLECULES
    MILLER WH, HANDY NC, ADAMS JE
    J CHEM PHYS, 1980, 1, 99-112.


    MULTI-ROOT CONFIGURATION-INTERACTION CALCULATIONS
    HANDY NC
    CHEM PHYS LETT, 1980, 2, 280-283.


    LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
    BROOKS BR, LAIDIG WD, SAXE P, HANDY NC, SCHAEFER HF
    PHYS SCRIPTA, 1980, 03-Apr, 312-322.


    BOUNDS FOR COULOMB ENERGIES
    GADRE SR, BARTOLOTTI LJ, HANDY NC
    J CHEM PHYS, 1980, 2, 1034-1038.

    1979


    QUANTUM-MECHANICAL IMPLICATIONS OF CLASSICAL ERGODICITY
    STRATT RM, HANDY NC, MILLER WH
    J CHEM PHYS, 1979, 8, 3311-3322.


    GRADIENT TECHNIQUES FOR OPEN-SHELL RESTRICTED HARTREE-FOCK AND MULTICONFIGURATION SELF-CONSISTENT-FIELD METHODS
    GODDARD JD, HANDY NC, SCHAEFER HF
    J CHEM PHYS, 1979, 4, 1525-1530.


    GENERALIZATION OF THE DIRECT CONFIGURATION INTERACTION METHOD TO THE HARTREE-FOCK INTERACTING SPACE FOR DOUBLETS, QUARTETS, AND OPEN-SHELL SINGLETS - APPLICATIONS TO NO2 AND NO2-
    HANDY NC, GODDARD JD, SCHAEFER HF
    J CHEM PHYS, 1979, 1, 426-435.


    APPLICATION OF THE DIRECT CONFIGURATION-INTERACTION METHOD TO THE GROUND-STATE OF O2
    FERGUSON I, HANDY NC
    THEOR CHIM ACTA, 1979, 4, 345-353.

    1978


    VIBRATIONAL ENERGIES FOR TRIATOMIC-MOLECULES USING A SEMICLASSICAL TRAJECTORY METHOD
    COLWELL SM, HANDY NC
    MOL PHYS, 1978, 4, 1183-1190.


    SEMI-CLASSICAL DETERMINATION OF ENERGY-LEVELS OF A RIGID ASYMMETRIC ROTOR
    COLWELL SM, HANDY NC, MILLER WH
    J CHEM PHYS, 1978, 2, 745-749.


    'BELOVED EDITOR'
    HANDY NC
    HIGGINSON J, 1978, 19, 31-31.

    1977


    SEMICLASSICAL METHODS FOR VIBRATIONAL ENERGY-LEVELS OF TRIATOMIC-MOLECULES
    HANDY NC, COLWELL SM, MILLER WH
    FARADAY DISCUSS, 1977, 62, 29-39.


    SEMICLASSICAL EIGENVALUES FOR NON-SEPARABLE BOUND SYSTEMS FROM CLASSICAL TRAJECTORIES - HIGHER ENERGY-LEVELS
    SORBIE KS, HANDY NC
    MOL PHYS, 1977, 5, 1319-1334.


    HYLLERAAS-TYPE WAVEFUNCTION FOR LITHIUM HYDRIDE
    CLARY DC, HANDY NC
    CHEM PHYS LETT, 1977, 3, 483-486.

    1976


    VARIATIONAL CALCULATION OF LOW-LYING AND EXCITED VIBRATIONAL LEVELS OF WATER MOLECULE
    WHITEHEAD RJ, HANDY NC
    J MOL SPECTROSC, 1976, 3, 459-469.


    SEMICLASSICAL EIGENVALUES FOR NON-SEPARABLE BOUND SYSTEMS FROM CLASSICAL TRAJECTORIES - DEGENERATE CASE
    SORBIE KS, HANDY NC
    MOL PHYS, 1976, 5, 1327-1347.


    CI-HYLLERAAS VARIATIONAL CALCULATION ON GROUND-STATE OF NEON ATOM
    CLARY DC, HANDY NC
    PHYS REV A, 1976, 5, 1607-1613.

    1975


    VARIATIONAL CALCULATION OF VIBRATION-ROTATION ENERGY-LEVELS FOR TRIATOMIC-MOLECULES
    WHITEHEAD RJ, HANDY NC
    J MOL SPECTROSC, 1975, 01-Mar, 356-373.


    CONFIGURATION INTERACTION METHOD, AND TRIPLET-SINGLET SPLITTING IN CH2
    PAKIARI AH, HANDY NC
    THEOR CHIM ACTA, 1975, 1, 17-23.


    INNER-ELECTRON IONIZATION ENERGIES OF SMALL MOLECULES
    BUCKINGHAM AD, HANDY NC, WHITEHEAD RJ
    J CHEM SOC FARAD T 2, 1975, 1, 95-101.

    1974


    VIBRATION-ROTATION WAVEFUNCTIONS AND ENERGIES FOR GROUND ELECTRONIC STATE OF WATER MOLECULE BY A VARIATIONAL METHOD
    BUCKNELL MG, HANDY NC
    MOL PHYS, 1974, 3, 777-792.


    VIBRATION-ROTATION WAVEFUNCTIONS AND ENERGIES FOR ANY MOLECULE OBTAINED BY A VARIATIONAL METHOD
    BUCKNELL MG, HANDY NC, BOYS SF
    MOL PHYS, 1974, 3, 759-776.

    1973


    TOWARDS AN UNDERSTANDING OF FORM OF CORRELATED WAVEFUNCTIONS FOR ATOMS
    HANDY NC
    J CHEM PHYS, 1973, 1, 279-287.


    NEW BASIS SET FOR MOLECULAR WAVEFUNCTIONS
    ALLISON DJ, HANDY NC, BOYS SF
    MOL PHYS, 1973, 3, 715-723.


    METHOD FOR SELECTION AND USE OF NUMERICAL-INTEGRATION POINTS FOR MOLECULES WITH CYLINDRICAL SYMMETRY
    HANDY NC
    THEOR CHIM ACTA, 1973, 3, 201-204.


    INTEGRATION POINTS FOR REDUCTION OF BOUNDARY-CONDITIONS
    HANDY NC, BOYS SF
    THEOR CHIM ACTA, 1973, 3, 195-200.


    CORRELATED GAUSSIAN WAVEFUNCTIONS
    HANDY NC
    MOL PHYS, 1973, 1, 169-176.

    1972


    TRANSCORRELATED METHOD FOR ACCURATE CORRELATION ENERGIES USING GAUSSIAN-TYPE FUNCTIONS - EXAMPLES ON HE, H2, LIH AND H2O
    HANDY NC
    MOL PHYS, 1972, 1, 1-&.

    1971


    MINIMIZATION OF VARIANCE OF TRANSCORRELATED HAMILTONIAN
    HANDY NC
    MOL PHYS, 1971, 5, 817-&.

    1970


    SELF-CONSISTENT-FIELD ATOMIC WAVEFUNCTIONS FROM EFFICIENT NESTED BASIS SETS
    WEBER TA, HANDY NC, PARR RG
    J CHEM PHYS, 1970, 3, 1501-&.


    DETERMINATION OF MOLECULAR PROPERTIES BY METHOD OF MOMENTS
    HANDY NC, EPSTEIN ST
    J CHEM PHYS, 1970, 4, 1392-&.

    1969


    RELATIONSHIPS BETWEEN VIBRATIONAL FORCE CONSTANTS AND QUADRUPOLE COUPLING CONSTANTS FOR MOLECULES AND SOLIDS
    ANDERSON AB, HANDY NC, PARR RG
    J CHEM PHYS, 1969, 8, 3634-&.


    LONG-RANGE BEHAVIOR OF HARTREE-FOCK ORBITALS
    HANDY NC, MARRON MT, SILVERST.HJ
    PHYS REV, 1969, 1, 45-&.


    LINEAR HOMOGENEOUS CONSTRAINED VARIATION PROCEDURE FOR MOLECULAR WAVEFUNCTIONS
    WEBER TA, HANDY NC
    J CHEM PHYS, 1969, 5, 2214-&.


    ENERGIES AND EXPECTATION VALUES FOR BE BY TRANSCORRELATED METHOD
    HANDY NC
    J CHEM PHYS, 1969, 8, 3205-&.


    DETERMINATION OF ENERGIES AND WAVEFUNCTIONS WITH FULL ELECTRONIC CORRELATION
    BOYS SF, HANDY NC
    PROC R SOC LON SER-A, 1969, 1500, 43-&.


    A FIRST SOLUTION, FOR LIH, OF A MOLECULAR TRANSCORRELATED WAVE EQUATION BY MEANS OF RESTRICTED NUMERICAL INTEGRATION
    BOYS SF, HANDY NC
    PROC R SOC LON SER-A, 1969, 1505, 309-&.


    A CONDITION TO REMOVE INDETERMINACY IN INTERELECTRONIC CORRELATION FUNCTIONS
    BOYS SF, HANDY NC
    PROC R SOC LON SER-A, 1969, 1497, 209-&.


    A CALCULATION FOR ENERGIES AND WAVEFUNCTIONS FOR STATES OF NEON WITH FULL ELECTRONIC CORRELATION ACCURACY
    BOYS SF, HANDY NC
    PROC R SOC LON SER-A, 1969, 1500, 63-&.



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