Extracts matrices from Gaussian log files and writes them to a text file.
License: GNU General Public License v3.0
Python 100.00%
gaussian_matrix_parser's Introduction
Gaussian Matrix Parser (gauss_parse)
Joshua J Goings, [email protected], (2013)
Gaussian Matrix Parser is a command line routine to extract matrices from Gaussian .log files and write them to text files as a 2D array. This may be desirable if you want to use these matrices for your own 'home-grown' quantum chemistry methods, or for debugging purposes elsewhere.
gauss_parse takes the .log file as an argument, and then creates a directory with (named after the logfile), and fills it with the matrices you want.
For example:
>>$ python gauss_parse.py my_molecule.log
Would create a folder in the same directory called 'my_molecule', containing various '.dat' files. If the overlap matrix, was in the log file, it would write 'overlap.dat' in that folder.