Matches in DBpedia 2015-10 for { <http://dbpedia.org/resource/PQS_(chemical)> ?p ?o }
Showing triples 1 to 47 of
47
with 100 triples per page.
- 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) wikiPageExternalLink profile.shtml.
- PQS_(chemical) wikiPageID "3174450".
- PQS_(chemical) wikiPageLength "1747".
- PQS_(chemical) wikiPageOutDegree "25".
- PQS_(chemical) wikiPageRevisionID "599513724".
- PQS_(chemical) wikiPageWikiLink Austin_Model_1.
- PQS_(chemical) wikiPageWikiLink COSMO_Solvation_Model.
- PQS_(chemical) wikiPageWikiLink COSMO_solvation_model.
- PQS_(chemical) wikiPageWikiLink Category:Computational_chemistry_software.
- 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 Force_field_(chemistry).
- PQS_(chemical) wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- PQS_(chemical) wikiPageWikiLink MINDO.
- PQS_(chemical) wikiPageWikiLink MNDO.
- PQS_(chemical) wikiPageWikiLink Molecular_mechanics.
- PQS_(chemical) wikiPageWikiLink Møller–Plesset_perturbation_theory.
- PQS_(chemical) wikiPageWikiLink Natural_bond_orbital.
- PQS_(chemical) wikiPageWikiLink Nuclear_magnetic_resonance.
- PQS_(chemical) wikiPageWikiLink ONIOM.
- PQS_(chemical) wikiPageWikiLink PM3_(chemistry).
- PQS_(chemical) wikiPageWikiLink Peter_Pulay.
- PQS_(chemical) wikiPageWikiLink Quadratic_configuration_interaction.
- PQS_(chemical) wikiPageWikiLink Quantum_chemistry.
- PQS_(chemical) wikiPageWikiLink Quantum_chemistry_computer_programs.
- PQS_(chemical) wikiPageWikiLink SYBYL.
- PQS_(chemical) wikiPageWikiLinkText "PQS (chemical)".
- PQS_(chemical) wikiPageWikiLinkText "PQS".
- PQS_(chemical) hasPhotoCollection PQS_(chemical).
- PQS_(chemical) wikiPageUsesTemplate Template:Chem-stub.
- PQS_(chemical) wikiPageUsesTemplate Template:Quantum-stub.
- PQS_(chemical) wikiPageUsesTemplate Template:Science-software-stub.
- PQS_(chemical) wikiPageUsesTemplate Template:Unreferenced.
- PQS_(chemical) subject Category:Computational_chemistry_software.
- PQS_(chemical) hypernym Program.
- PQS_(chemical) type Work.
- 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 m.08x3cv.
- PQS_(chemical) sameAs Q7120229.
- PQS_(chemical) sameAs Q7120229.
- PQS_(chemical) wasDerivedFrom PQS_(chemical)?oldid=599513724.
- PQS_(chemical) isPrimaryTopicOf PQS_(chemical).