scripts for input and output in computational chemical calculation
source <DIR>/bashrc # replace the text <DIR> to this directory according to your environment
$ atomnum2symb 'Ca'
20
$ smiles2xyz 'CCO'
$
from pyg16.fchk import FCHK
fchk = FCHK('test.fchk')
fchk.calcElectronDensity([0, 0, 0])
- g16log2value
- eliminate title section
- geometry
- theory
- g16log2xyz (wrapper of g16log2value --opt-geometry)
- g16log2csv
- csvsmiles2xyz
- name2smiles
- bohr2ang
- ang2bohr
- glog2prep (extend of mkresp)
- smiles2prep
- bkill-all
- jdel-all