Introduction

A Gaussian .chk parser to extract basic information. All energy values are in Hartree, length values are in Angstrom. Gaussian 09 and 16 x64 version of Linux and Windows is OK.

Warning

No warranty is provided for the correctness of this program. If you observe inconsistencies or anomalies during use, please submit an issue on my github.

Installation

pip install GauChkParser

Please Always install the Latest version

Note

Currently Only supported on Linux x64 and Windows x64 system with Python >= 3.8

Example

from GauChkParser import ChkReader

obj = ChkReader("yourjob.chk")
mol = obj.params.mol

print(f'Route: {obj.params.route}')
print(f'Natoms: {mol.natoms}')
print(f'Total charge: {mol.totchg}')
print(f'Multiplicity {mol.multiplicity}')
print(f'Element names: {mol.names}')
print(f'Coords (Angstrom): {mol.coords}')
print(f'Hessian Matrix: {mol.hessian}')
print(f'Cell size: {mol.cell}')

# write gjf file
obj.write_gjf("XXX.gjf")

# write fchk file
obj.write_fchk("XXX.fchk")