pmutt.io.gaussian.read_electronic_and_zpe

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

Reads the electronic energy and 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:

electronic_and_zero_point_energy – Electronic and zero point energy in units. Default is ‘eV/molecule’

Return type:

float