extract_g09.py File Reference

This module implements the functions that extract atomic forces , molecular energies, molecular orbitals, and atomic basis information written in Gaussian output file. More...

Functions
def	extract_g09.g09_extract_ao_basis
	Finds the keywords and their patterns and extracts the parameters. More...
def	extract_g09.g09_extract_mo
	Extracts MO-LCAO coefficients from the the list of input lines. More...
def	extract_g09.g09_extract_coordinates
	Extracts atomic labels, nuclear charges, and coordinates of all atoms from the the list of input lines each input line is assumed to have the format: number Q .... More...
def	extract_g09.g09_extract_gradient
	Extracts atomic gradients on all atoms from the the list of input lines each input line is assumed to have the format: .... More...
def	extract_g09.g09_extract_first
	This function only extracts number of electrons in a system. More...
def	extract_g09.g09_extract
	This function extracts all the necessary information (energies, gradients, coordinates, MOs, AOs, etc. More...

Variables
dictionary	extract_g09.Q_l_dict = {1.0 : 'H', 6.0 : 'C', 7.0 : 'N', 8.0 : 'O'}

Detailed Description

This module implements the functions that extract atomic forces , molecular energies, molecular orbitals, and atomic basis information written in Gaussian output file.