Difference between revisions of "MolPro"

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==Required Modules==
 
==Required Modules==
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===Parallel (OpenMP)===
 
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* {{#var:app}}
 
 
===Parallel (MPI)===
 
===Parallel (MPI)===
 
* intel
 
* intel
 
* openmpi
 
* openmpi
* {{#var:app}}
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* molpro
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==System Variables==
 
==System Variables==
 
* HPC_{{#uppercase:{{#var:app}}}}_DIR
 
* HPC_{{#uppercase:{{#var:app}}}}_DIR

Revision as of 20:59, 8 September 2012

Description

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