run_mopac7 (1)

run_mopac7 name

MOPAC provides routines to solve the electronic structure of molecules on a semi-empirical level. Available methods include MNDO, MINDO/3, AM1 and PM3.

run_mopac7 will read input from name.dat and write output to name.out, also write restart file to name.res, density matrix to name.den, logfile to name.log and archive/summary file to name.arc.

mpqc(1)

MOPAC7 originally is a work of James J. P. Stewart and co-workers. The MOPAC7 package used as a base for this work was obtained from

        http://www.bioinformatics.org/ghemical/download/current/

Older versions can be obtained from

        http://downloads.sourceforge.net/mopac7/
        ftp://esca.atomki.hu/mopac7/LINUX/

Changes made by Tommi Hassinen, University of Kuopio, Finland, April 2001. email <[email protected]>.

This manual page was written by LI Daobing <[email protected]>, for the Debian project (but may be used by others).