extract_gms.py File Reference

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

Functions
def	extract_gms.gms_extract_ao_basis
	Finds the keywords and their patterns and extracts the parameters. More...
def	extract_gms.gms_extract_mo
	Extracts MO-LCAO coefficients from the the list of input lines. More...
def	extract_gms.gms_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: label Q .... More...
def	extract_gms.gms_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_gms.gms_extract
	This function extracts all the necessary information (energies, gradients, coordinates, MOs, AOs, etc. More...

Detailed Description

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