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- Complete_active_space_perturbation_theory abstract "Complete active space perturbation theory (CASPTn) is a four-component relativistic Hamiltonian based, multireference electron correlation method for computational investigation of molecular systems especially for those with heavy atoms such as, transition metals, lanthanides, and actinides. If the single reference methods and density functional theory cannot be used to describe electronic states of a system, CASPTn would be used instead. It would also be used for heavy atom systems which are not applicable with quasi-relativistic approaches.Although perbuation methods such as CASPTn is successful in describing the molecular systems, they still need Hartree-Fock wavefunction to provide a valid starting point. The perturbation theories cannot reach convergence if the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are degenerated. Therefore, CASPTn method is usually used with Multi-configurational self-consistent field method (MCSCF) to avoid near-degeneracy correlation effects.".
- Complete_active_space_perturbation_theory thumbnail A_qualitative_sketch_of_multi-reference_wavefunction_methods.png?width=300.
- Complete_active_space_perturbation_theory wikiPageID "48640009".
- Complete_active_space_perturbation_theory wikiPageLength "5422".
- Complete_active_space_perturbation_theory wikiPageOutDegree "14".
- Complete_active_space_perturbation_theory wikiPageRevisionID "695056618".
- Complete_active_space_perturbation_theory wikiPageWikiLink Actinide.
- Complete_active_space_perturbation_theory wikiPageWikiLink Category:Electronic_structure_methods.
- Complete_active_space_perturbation_theory wikiPageWikiLink Density_functional_theory.
- Complete_active_space_perturbation_theory wikiPageWikiLink Excited_state.
- Complete_active_space_perturbation_theory wikiPageWikiLink Gaussian_(software).
- Complete_active_space_perturbation_theory wikiPageWikiLink Hartree–Fock_method.
- Complete_active_space_perturbation_theory wikiPageWikiLink Lanthanide.
- Complete_active_space_perturbation_theory wikiPageWikiLink Multi-configurational_self-consistent_field.
- Complete_active_space_perturbation_theory wikiPageWikiLink Multireference_configuration_interaction.
- Complete_active_space_perturbation_theory wikiPageWikiLink Møller–Plesset_perturbation_theory.
- Complete_active_space_perturbation_theory wikiPageWikiLink Perturbation_theory_(quantum_mechanics).
- Complete_active_space_perturbation_theory wikiPageWikiLink Slater_determinant.
- Complete_active_space_perturbation_theory wikiPageWikiLink Transition_metal.
- Complete_active_space_perturbation_theory wikiPageWikiLink File:A_qualitative_sketch_of_multi-reference_wavefunction_methods.png.
- Complete_active_space_perturbation_theory wikiPageWikiLinkText "Complete active space perturbation theory".
- Complete_active_space_perturbation_theory wikiPageWikiLinkText "complete active space perturbation theory".
- Complete_active_space_perturbation_theory wikiPageUsesTemplate Template:Reflist.
- Complete_active_space_perturbation_theory subject Category:Electronic_structure_methods.
- Complete_active_space_perturbation_theory hypernym Hamiltonian.
- Complete_active_space_perturbation_theory comment "Complete active space perturbation theory (CASPTn) is a four-component relativistic Hamiltonian based, multireference electron correlation method for computational investigation of molecular systems especially for those with heavy atoms such as, transition metals, lanthanides, and actinides. If the single reference methods and density functional theory cannot be used to describe electronic states of a system, CASPTn would be used instead.".
- Complete_active_space_perturbation_theory label "Complete active space perturbation theory".
- Complete_active_space_perturbation_theory wasDerivedFrom Complete_active_space_perturbation_theory?oldid=695056618.
- Complete_active_space_perturbation_theory depiction A_qualitative_sketch_of_multi-reference_wavefunction_methods.png.
- Complete_active_space_perturbation_theory isPrimaryTopicOf Complete_active_space_perturbation_theory.