Difference between revisions of "MolPro"

Jump to navigation Jump to search
m (Text replace - "|{{#vardefine:pbs|1}}" to "|{{#vardefine:pbs|}}")
Line 6: Line 6:
|{{#vardefine:conf|}}          <!--CONFIGURATION-->
|{{#vardefine:conf|}}          <!--CONFIGURATION-->
|{{#vardefine:exe|}}            <!--ADDITIONAL INFO-->
|{{#vardefine:exe|}}            <!--ADDITIONAL INFO-->
|{{#vardefine:pbs|1}}            <!--PBS SCRIPTS-->
|{{#vardefine:pbs|}}            <!--PBS SCRIPTS-->
|{{#vardefine:policy|}}        <!--POLICY-->
|{{#vardefine:policy|}}        <!--POLICY-->
|{{#vardefine:testing|}}      <!--PROFILING-->
|{{#vardefine:testing|}}      <!--PROFILING-->

Revision as of 17:44, 14 December 2016


MolPro website  
Molpro is a complete system of ab initio programs for molecular electronic structure calculations, designed 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. The recently developed explicitly correlated coupled-cluster methods yield CCSD(T) results with near basis set limit accuracy already with double-ζ or triple-ζ basis sets, thus reducing the computational effort for calculations of this quality by two orders of magnitude. Using 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.

Required Modules

Parallel (MPI)

  • intel
  • openmpi
  • molpro

System Variables

  • HPC_{{#uppercase:MolPro}}_DIR
  • HPC_{{#uppercase:MolPro}}_BIN


If you publish research that uses MolPro you have to cite it as follows:
MOLPRO is a package of ab initio programs written by H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklaß, D. P. O'Neill, P. Palmieri, D. Peng, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang .