Module GauChkParser

A Gaussian .chk parser to extract basic information

Classes

class ChkParams (*args, **kwargs)

Ancestors

• pybind11_builtins.pybind11_object

Instance variables

prop mol

Get mol structure

prop route

Get route string

class ChkReader (...)

init(self: GauChkParser.ChkReader, fchk: str) -> None

Ancestors

• pybind11_builtins.pybind11_object

Instance variables

prop params

Methods

def write_gjf(self: ChkReader, fgjf: str)

Write a gjf file based on the information of .chk

class Mol (*args, **kwargs)

Ancestors

• pybind11_builtins.pybind11_object

Instance variables

prop amocoeff

Alpha MO coefficients

prop aoene

Get Alpha Orbital Energies

prop bmocoeff

Beta MO coefficients

prop boene

Get Beta Orbital Energies

prop coords

Get atomic coords (N*3), unit is Angstrom

prop hessian

Get hessian Matrix (3N*3N)

prop multiplicity

Get the multiplicity of molecule

prop names

Get atom element names

prop natoms

Get the number of atoms

prop totchg

Get the total charge of molecule