/gr2moc

Interface Fortran90 code between GRRM14 and MOPAC

Primary LanguageFortranGNU General Public License v3.0GPL-3.0

gr2moc

Interface Fortran90 code between GRRM14 and MOPAC

This is an interface program code connecting GRRM14 with MOPAC, and vice versa. The program code is written by Fortran90. The sole use of this code would be meaningless; the combination usage of GRRM14 (http://grrm.chem.tohoku.ac.jp/GRRM/index_e.html) is mandatory. Also, you have to obtain MOPAC from Stewart Computational Chemistry (http://openmopac.net/).

I checked the code carefully, but I wouldn't get rid of all the bugs. You may use this code and the results at your own responsibility. Morevore, you can modify and redistribute this code freely. Any comments and suggestions are welcome. If you have any questions, tell me w/o any hesitation.

An example is seen in ch2o.min.pm6.tar.gz, where formaldehyde is optimized with PM6 model. A typical usage of this code is summarized in arXiv:1602.03174 (or DOI: 10.1016/j.cplett.2016.02.013).

Let's enjoy computational quantum chemistry!

Yukihiro Ota