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No changes have been made to the manual itself, bar the inclusion of
The MOPAC interface within GAMESS-UK allows MOPAC to be run from a standard GAMESS-UK input file. The MOPAC version that is supplied with GAMESS-UK is version 7.0
The interface between GAMESS-UK and MOPAC currently permits geometries from a MOPAC run to be imported into GAMESS-UK for incorporation in a standard GAMESS-UK calculation. This permits users to run, for example, a quick optimisation with the AM1 semi-emprical method before importing the optimised geometry into GAMESS-UK to run a full ab inito calculation.
There are example input files for running MOPAC from within GAMESS-UK in the directory:
With an input of this format, all that will happen is that GAMESS-UK will drive MOPAC, and the output produced will be a standard MOPAC output prepended with the some minimal output generated by the GAMESS-UK input processor.
An example of a such a simple MOPAC job is below, which shows a MNDO
calculation on water, run for a single SCF cycle.
The input for this example is the file: mopac_1.in
mopac mndo 1scf h o 1 1 h 1 1 111 1
For this to work, the directive out=gamess must be included on the MOPAC keyword line (the first line of the MOPAC directives). This instructs MOPAC to create an archive file that stores the coordinates for retrieval by GAMESS-UK.
Following the MOPAC directives, there should be a blank line followed the keyword ''GAMESS'' (in A format), indicating the start of the GAMESS-UK directives. From this line onwards, the directives should just be standard GAMESS-UK directives.
To use the geometry from a MOPAC run in a GAMESS-UK job, the flag
''MOPAC'' should be appended to the GAMESS-UK GEOMETRY keyword, as
demonstrated in the example below.
The input for this example is the file: mopac_2.in
mopac prec density local vect mullik pi bonds xyz graph pm3 out=gamess acetone.dat " " 0008 -1.2166 0001 -0.0214 0001 0.0000 0001 0000 0000 0000 0006 0.0028 0001 0.0032 0001 0.0000 0001 0000 0000 0000 0006 0.7539 0001 1.3084 0001 0.0000 0001 0000 0000 0000 0006 0.7915 0001 -1.2794 0001 0.0000 0001 0000 0000 0000 0001 0.5285 0001 -1.8623 0001 -0.8951 0001 0000 0000 0000 0001 0.5285 0001 -1.8623 0001 0.8951 0001 0000 0000 0000 0001 1.8767 0001 -1.0977 0001 0.0000 0001 0000 0000 0000 0001 1.3862 0001 1.3756 0001 -0.8976 0001 0000 0000 0000 0001 1.3862 0001 1.3756 0001 0.8976 0001 0000 0000 0000 0001 0.0485 0001 2.1532 0001 0.0000 0001 0000 0000 0000 gamess title acetone 6-31g geometry optimisation from mopac starup nosym geometry mopac basis 6-31g runtype optxyz xtol 0.003 enter
0: GAMESS-UK Error: requested archive file missing or empty
It is possible to tell GAMESS-UK which archive file to look for by setting the envirnment variable ''archive'' to the name of the file before the job is run. This shown below for the Bourne/BASH shells.
archive=myarchive; export archive
This also allows one to use geometries stored in MOPAC archive files from previous runs, by setting the ''archive'' environment variable to point to the relevant file and then inserting the ''GEOMETRY MOPAC'' directive in a standard GAMESS-UK input file.
This document is intended for use by developers of semiempirical programs and software. It is not intended for use as a guide to MOPAC.
All the new functionalities which have been donated to the MOPAC project during the period 1989-1993 are included in the program. Only minimal checking has been done to ensure conformance with the donors' wishes. As a result, this program should not be used to judge the quality of programming of the donors. This version of MOPAC-7 is not supported, and no attempt has been made to ensure reliable performance.
This program and documentation have been placed entirely in the public domain, and can be used by anyone for any purpose. To help developers, the donated code is packaged into files, each file representing one donation.
In addition, some notes have been added to the Manual. These may be useful in understanding the donations.
If you want to use MOPAC-7 for production work, you should get the copyrighted copy from the Quantum Chemistry Program Exchange. That copy has been carefully written, and allows the donors' contributions to be used in a full, production-quality program.
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