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Contents
Contents
TopMod user's manual
Bernard Silvi
Laboratoire de Chime Théorique
Université Pierre et Marie Curie
Contents
General Presentation
Useful reading and references
Gaussian and GAMESS inputs
GAMESS
Example
Gaussian
Hartree Fock or DFT calculations
Example: C
4
H
tetrahedrane
BeCl
2
input for condensed Fukui function calculation
Post Hartree Fock calculations
Closed shell example: water molecule
Open shell example: CH
3
radical
grid09 input
Input example: water molecule
grid09 input without symmetry
grid09 input with 2 symmetry planes
bas09 input
Example: H
2
O all electron calculation
Example: H<
2
O pseudopotential (large core) calculation
top_sym input
Example
Case of
group
pop09 and fast_pop input
Example: H
2
O all electron calculation
pop09 output: definition of calculated properties.
Basin properties.
variance related properties.
search09 input
Example
wfn file manipulations
sym_wfn
mod_wfn
mod_wfn input
Example: CH
2
2ClCH
2
COOH
basin_prob
Visualization
sbf_to_cube and sbf_to_am inpiuts
sbf_to_cube
sbf_to_am
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