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- PQS_(chemical) abstract "PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site license. Its strong points are geometry optimization, NMR chemical shift calculations, and large MP2 calculations, and high parallel efficiency on computing clusters. It includes many other capabilities including Density functional theory, the semiempirical methods, MINDO/3, MNDO, AM1 and PM3, Molecular mechanics using the SYBYL 5.0 Force Field, the quantum mechanics/molecular mechanics mixed method using the ONIOM method, natural bond orbital (NBO) analysis and COSMO solvation models. Recently, a highly efficient arallel CCSD(T) code for closed shell systems has been developed. This code includes many other post Hartree–Fock methods: MP2, MP3, MP4, CISD, CEPA, QCISD and so on.".
- PQS_(chemical) developer PQS_(chemical).
- PQS_(chemical) latestReleaseVersion "PQS ab initio v. 4.0".
- PQS_(chemical) thumbnail PQSlogo.jpg?width=300.
- PQS_(chemical) wikiPageExternalLink www.pqs-chem.com.
- PQS_(chemical) wikiPageExternalLink www.pqs-chem.com.
- PQS_(chemical) wikiPageID "3174450".
- PQS_(chemical) wikiPageLength "12866".
- PQS_(chemical) wikiPageOutDegree "71".
- PQS_(chemical) wikiPageRevisionID "695055418".
- PQS_(chemical) wikiPageWikiLink Ab_initio.
- PQS_(chemical) wikiPageWikiLink Amsterdam_Density_Functional.
- PQS_(chemical) wikiPageWikiLink Austin_Model_1.
- PQS_(chemical) wikiPageWikiLink CHARMM.
- PQS_(chemical) wikiPageWikiLink COSMO_Solvation_Model.
- PQS_(chemical) wikiPageWikiLink CP2K.
- PQS_(chemical) wikiPageWikiLink Category:Chemistry_software_for_Linux.
- PQS_(chemical) wikiPageWikiLink Category:Computational_chemistry_software.
- PQS_(chemical) wikiPageWikiLink Category:Proprietary_commercial_software_for_Linux.
- PQS_(chemical) wikiPageWikiLink Category:Proprietary_software_that_uses_Qt.
- PQS_(chemical) wikiPageWikiLink Category:Science_software_that_uses_Qt.
- PQS_(chemical) wikiPageWikiLink Computational_chemistry.
- PQS_(chemical) wikiPageWikiLink Configuration_interaction.
- PQS_(chemical) wikiPageWikiLink Coupled_cluster.
- PQS_(chemical) wikiPageWikiLink Coupled_electron-pair_approximation.
- PQS_(chemical) wikiPageWikiLink Density_functional_theory.
- PQS_(chemical) wikiPageWikiLink Electronic_correlation.
- PQS_(chemical) wikiPageWikiLink Firefly_(computer_program).
- PQS_(chemical) wikiPageWikiLink Force_field_(chemistry).
- PQS_(chemical) wikiPageWikiLink GAMESS_(UK).
- PQS_(chemical) wikiPageWikiLink GAMESS_(US).
- PQS_(chemical) wikiPageWikiLink Gaussian_(software).
- PQS_(chemical) wikiPageWikiLink Henry_F._Schaefer,_III.
- PQS_(chemical) wikiPageWikiLink Linux.
- PQS_(chemical) wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- PQS_(chemical) wikiPageWikiLink MINDO.
- PQS_(chemical) wikiPageWikiLink MNDO.
- PQS_(chemical) wikiPageWikiLink MOLCAS.
- PQS_(chemical) wikiPageWikiLink MOLPRO.
- PQS_(chemical) wikiPageWikiLink MPQC.
- PQS_(chemical) wikiPageWikiLink Mac_OS.
- PQS_(chemical) wikiPageWikiLink Microsoft_Windows.
- PQS_(chemical) wikiPageWikiLink Molecular_mechanics.
- PQS_(chemical) wikiPageWikiLink Møller–Plesset_perturbation_theory.
- PQS_(chemical) wikiPageWikiLink NWChem.
- PQS_(chemical) wikiPageWikiLink Natural_bond_orbital.
- PQS_(chemical) wikiPageWikiLink Nuclear_magnetic_resonance.
- PQS_(chemical) wikiPageWikiLink ONIOM.
- PQS_(chemical) wikiPageWikiLink ORCA_(Quantum_Chemistry_Program).
- PQS_(chemical) wikiPageWikiLink PM3_(chemistry).
- PQS_(chemical) wikiPageWikiLink PQS_(chemical).
- PQS_(chemical) wikiPageWikiLink PSI_(computational_chemistry).
- PQS_(chemical) wikiPageWikiLink Pentium_Pro.
- PQS_(chemical) wikiPageWikiLink Peter_Pulay.
- PQS_(chemical) wikiPageWikiLink Quadratic_configuration_interaction.
- PQS_(chemical) wikiPageWikiLink Quantemol.
- PQS_(chemical) wikiPageWikiLink Quantum_chemistry.
- PQS_(chemical) wikiPageWikiLink SYBYL.
- PQS_(chemical) wikiPageWikiLink Spartan_(software).
- PQS_(chemical) wikiPageWikiLink TURBOMOLE.
- PQS_(chemical) wikiPageWikiLink TeraChem.
- PQS_(chemical) wikiPageWikiLink University_of_California.
- PQS_(chemical) wikiPageWikiLink University_of_Texas_at_Austin.
- PQS_(chemical) wikiPageWikiLinkText "PQS (chemical)".
- PQS_(chemical) wikiPageWikiLinkText "PQS".
- PQS_(chemical) developer PQS_(chemical).
- PQS_(chemical) latestReleaseVersion "PQS ab initio v. 4.0".
- PQS_(chemical) license "Commercial".
- PQS_(chemical) logo "PQSlogo.jpg".
- PQS_(chemical) operatingSystem Linux.
- PQS_(chemical) operatingSystem Mac_OS.
- PQS_(chemical) operatingSystem Microsoft_Windows.
- PQS_(chemical) website www.pqs-chem.com.
- PQS_(chemical) wikiPageUsesTemplate Template:Columns-list.
- PQS_(chemical) wikiPageUsesTemplate Template:Infobox_software.
- PQS_(chemical) wikiPageUsesTemplate Template:Official_website.
- PQS_(chemical) subject Category:Chemistry_software_for_Linux.
- PQS_(chemical) subject Category:Computational_chemistry_software.
- PQS_(chemical) subject Category:Proprietary_commercial_software_for_Linux.
- PQS_(chemical) subject Category:Proprietary_software_that_uses_Qt.
- PQS_(chemical) subject Category:Science_software_that_uses_Qt.
- PQS_(chemical) hypernym Program.
- PQS_(chemical) type Software.
- PQS_(chemical) type Work.
- PQS_(chemical) type Mechanic.
- PQS_(chemical) type CreativeWork.
- PQS_(chemical) type Thing.
- PQS_(chemical) type Q386724.
- PQS_(chemical) type Q7397.
- PQS_(chemical) comment "PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site license. Its strong points are geometry optimization, NMR chemical shift calculations, and large MP2 calculations, and high parallel efficiency on computing clusters.".
- PQS_(chemical) label "PQS (chemical)".
- PQS_(chemical) sameAs Q7120229.
- PQS_(chemical) sameAs m.08x3cv.
- PQS_(chemical) sameAs Q7120229.
- PQS_(chemical) wasDerivedFrom PQS_(chemical)?oldid=695055418.
- PQS_(chemical) depiction PQSlogo.jpg.
- PQS_(chemical) homepage www.pqs-chem.com.
- PQS_(chemical) isPrimaryTopicOf PQS_(chemical).