This repository contains scripts of converting different outputs generating by different softwares!
Now supported software:
- Gaussian 09
Now supported info (keywords are listed in the double quotation):
- coordinate of the optimized, "
xyz
" - mulliken charge of the optimized structures, "
charge
" - dipole moment, "
dipole
" - information of the HOMO/LUMO, "
orbit
" - information of the entropy, "
S
" | "entropy
"
Example:
An example could be found in Extact_HOMO_LUMO_Dipole.ipynb