pmutt.io.gaussian.read_zpe

pmutt.io.gaussian.read_zpe(filename, units='eV/molecule')

Reads the zero-point energy from the Gaussian log file.

Parameters:

• filename (str) – Log file

• units (str, optional) – Units to return energy. Default is ‘eV/molecule’

Returns:

zero_point_energy – Zero point energy in units. Default units are ‘eV/molecule’

Return type:

float