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1 Introduction to MOLPRO

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, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. Using recently developed integral-direct local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs.

The heart of the program consists of the multiconfiguration SCF, multireference CI, and coupled-cluster routines, and these are accompanied by a full set of supporting features. The package comprises

Additionally, some extra features are available as optional modules. The current set of available modules consists of

DIRECT
Integral-direct implementation of all Hartree-Fock, DFT and pair-correlated methods (MP, CCSD, MRCI etc.), as described in Mol. Phys., 96, (1999), 719. At present, perturbative triple excitation methods are not implemented.

LOCAL
Local Møller-Plesset perturbation theory [LMP2-LMP4(SDQ)] as in Chem. Phys. Lett. 290, 143 (1998) (and references therein). Local coupled cluster theory (LCCSD) as described in J. Chem. Phys. 104, (1996), 6286 (but note that LCCSD is not yet included in the standard distribution version). Analytical energy gradients for LMP2, as described in J. Chem. Phys. 108, (1998), 5185.

MPP
Parallel version for distributed memory machines, as described in J. Comp. Chem. 19, (1998), 1215. The MPP module requires the DIRECT module for sensible use.

The program is written mostly in standard Fortran-77. Those parts which are machine dependent are maintained through the use of a supplied preprocessor, which allows easy interconversion between versions for different machines. Each release of the program is ported and tested on a number of IBM RS/6000, Hewlett-Packard, Silicon Graphics, Compaq, and Linux systems. A fuller description of the hardware and operating systems of these machines can be found at http://www.tc.bham.ac.uk/molpro/machines.html. The program additionally runs on Cray, Sun, Convex, Fujitsu and NEC SX4 platforms, as well as older architectures and/or operating systems from the primary list; however, testing is not carried out regularly on these systems, and hand-tuning of code may be necessary on porting. A large library of commonly used orbital basis sets is available, which can be extended as required. There is a comprehensive users' manual, which includes installation instructions. The manual is available in PostScript, PDF and also in HTML for mounting on a Worldwide Web server.

Future enhancements presently under development include

Some of these features will be included in the base version, whereas others will be available only as optional modules. The above list is for information only, and no representation is made that any of the above will be available within any particular time.

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P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000