the goodman group
university of cambridge
jonathan
goodman
contact us
data
people
programs
publications
highlights:
#sketchBINOL
c2k
CP3: NMR data
DP4: NMR data
force field
evaluation
InChIKey collision
RInChI project
solubility challenge
wiki (intranet)
semiempirical calculations
GAMESS
GAMESS inputs
Semiempirical Calculations:
AM1 single point calculation
AM1 geometry optimization (using Cartesian Coordinates)
AM1 geometry optimization (using Z-matrix)
AM1 hessian calculation
AM1 transition structure optimization
(calculating hessian)
AM1 transition structure optimization
(reading hessian)
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; last updated October 6, 2024
