MOLPRO

Author

H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schultz;. Celani, T. Korona, A A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, G. Hetzer, T. Hre- nar, G. Knizia, C. Koeppl, Y. Liu, A. W. Lloyd, R P. Palmieri, K. Pfluger. Pitzer, M. Reiher, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, and A. Wolf

Origin

University College Cardiff Consultants Limited.

Version

MOLPRO 2010.1, 2009.1 & 2008.1

Official Web Site

http://www.molpro.net

Brief Program Description

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 multiconfiguration reference CI wavefunctions.

The heart of the program consists of the multiconfiguration SCF, multireference CI, Density Functional Theory (DFT) and coupled cluster modules, and these are accompanied by a full set of supporting programs. This version runs either in serial or in parallel mode.

For more details on the new features of this version, please visit the MOLPRO web site.

Areas of Application

• Determination of molecular electronic structure using a variety of quantum chemical approaches.

• Accurate calculation of ground and excited state potential energy and property surfaces using MCSCF and internally contracted MRCI or MRPT methods.

• Location of equilibrium and transition structures using SCF, MCSCF or DFT methods (analytic gradients) or MRCI, MPn, CCSD(T) (numerical gradients).

Implementation and Access

The latest version of MOLPRO 2010.1 is now available on Magellan and can be accessed via the $CHEM/runmolpro2010 command. This version runs in serial and parallel.

For more details and examples on how to use MOLPRO 2010.1, please see the man page by typing: man runmolpro2010

The previous versions 2009.1 and 2008.1 are still available and can be accessed via the $CHEM/runmolpro2009 and $CHEM/runmolpro2008 runscripts respectively.

Users are encouraged to use the latest version since many bug fixes and small improvements have been added.

Machines

Available on Magellan.

Documentation

There is a Unix-style man page for version 2010.1 containing information on the local implementation of MOLPRO, accessible by typing: man runmolpro2010.

The User's Manual can be found in the $CHEM/doc/molpro/molpro2009.1/doc directory. Alternatively, there is an online manual available from the MOLPRO web site. Directories containing the testjobs and examples can be found in $CHEM/doc/molpro/molpro2009.1.

Literature References

References on the background and methods used are given in the documentation.

All published work resulting from use of the program must make proper reference to the appropriate program modules, as detailed in the User's Manual.

Specialist Support

There is a mailing list available for MOLPRO users, and this is intended to provide a forum for open discussion on all aspects of using the MOLPRO quantum chemistry package. For more information, click here to visit the MOLPRO web site.

Program Restrictions and Comments

There are a few hard-coded dimension limits, of which the most important are:

• Maximum number of atoms: 200

• Maximum number of valence orbitals: 512

• Maximum number of basis functions: 4000

• Maximum number of states in MRCI: 20

• Maximum number of state symmetries in MCSCF: 16