 | GOTFree and open source Gaussian03 data extractor |
| Download | |
GOT Ranking & Summary
Advertisement
- License:
- GPL
- Price:
- FREE
- Publisher Name:
- M Haranczyk and S Ling
- Publisher web site:
- Operating Systems:
- Mac OS X
- File Size:
- 2 KB
GOT Tags
GOT Description
Free and open source Gaussian03 data extractor Gaussian Output Tools is a set of Perl scripts to extract data from popular quantum-chemistry program Gaussian03. GOT was created GOT to faciliate the manipulation of the huge number of outputs created while screening libraries of compounds.Originally GOT was a supplementary project to TauTGen program.Usage:perl g03_finene.plx < your_output_file.log - to extract final energyperl g03_findipole.plx < your_output_file.log - to extract final dipole momentperl g03_finforce.plx < your_output_file.log - to extract final maxiumum and RMS forceperl g03_fingeom.plx < your_output_file.log - to extract final geometry (atomic numbers in output geometry)perl g03_fingeomsymb.plx < your_output_file.log - to extract final geometry (atomic symbols in output geometry) Requirements: · Perl
GOT Related Software