A versatile toolkit to extract DFT calculation data from Gaussian output file.
Defined in Classes.py. Read gaussian log file and adapt data into pandas dataframe Molecule.Atoms .
Defined in Function.py. Contains algorithms for calculation. Including:
distToOneAtom(molecule, atomid=#) : calculate the distances of all atoms in molecule to # atom, append to moleucule.Atoms.
get_charges_by_name(molecule, atomname, type): get charge of specified atom, Type can be mulliken or NBO. Make sure the atomname is unique.
get_charges_by_id(molecule, atomid, type): get charge of specified atom, Type can be mulliken or NBO.
To be continued
Put log file in current folder
