MOLPRO 96.4

• Publisher: School of Chemistry, University of Birmingham, Birmingham, UK
  (Peter J. Knowles and Han-Joachim Werner)
• Web Site: http://www.tc.bham.ac.uk/molpro/
• Department Location: perutz.chm.colostate.edu
  (SGI Origin 200 4xR10000)
• Documentation:
  • Locally, as an HTML document (/usr/local/molpro96/doc/manual/manual.html).
    Use Netscape from perutz with the File, Open File... command.
  • Locally, as a postscript document (/usr/local/molpro96/doc/manual.ps).
    Print it out with the lp command.
  • From the MOLPRO web site <http://www.tc.bham.ac.uk/molpro/manual/>
  • Hard copy versions in Chemistry C-221
• Command: molpro
• Path: /usr/local/bin/molpro, /usr/local/molpro96/bin/molpro
• License: Source code license
• Date Installed: May 9, 1998

What is MOLPRO 96.4

MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, written and maintained by H.-J. Werner and P.J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations for small molecules, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Here is the Introduction to MOLPRO from the MOLPRO web site.

Using MOLPRO in the Chemistry Department at CSU

You may access MOLPRO with the

molpro <command file filename>

command. If your environment isn't quite set up correctly, the exact path is /usr/local/bin/molpro.

Examples of command files can be found on perutz at /usr/local/molpro96/examples-copy/
Information about Basis Sets can be found at the MOLPRO web site at http://www.tc.bham.ac.uk/molpro/basispe.html and http://www.tc.bham.ac.uk/molpro/basisform.html.

Running MOLPRO on Other UNIX Machines

Our license does allow us to compile MOLPRO on other machines in the department. If you would like to install MOLPRO on your own workstation, see Terry Gray.

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