Semi-empirical Quantum Chemistry Library (binaries)
MOPAC provides routines to solve the electronic structure of molecules
on a semi-empirical level. Available methods include MNDO, MINDO/3, AM1
This package contains the MOPAC7 binaries.
The objective of this work is to make available both a stand-alone MOPAC7
application and a library containing MOPAC7 code, using the f2c tool.
The original fortran source is included, and some careful modifications are
added there. So far they are well-known bug fixes and some extensions, where
original mopac subroutines copied, renamed and modified.
The list of modifications follows:
v1.0 released in November 2004.
RUN_MOPAC(1) MOPAC7 RUN_MOPAC(1)
run_mopac7 - invoke mopac7 program
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 an
mopac7 (1.15-4) unstable; urgency=low
* debian/rules (Build-Depends): Added dpatch.
2006-04-24 14:50 thassine
* Makefile.am, configure, configure.ac, tests/.cvsignore,
MOPAC7 originally is a work of James J. P. Stewart and co-workers.
The MOPAC7 package used as a base
This package was debianized by Michael Banck <email@example.com> on
Fri, 1 Jul 2005 21:38:37 +0200.
Browse inside mopac7-bin_1.15-4_s390.deb
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