FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2046284967> ?p ?o ?g. }

• W2046284967 endingPage "7584" @default.
• W2046284967 startingPage "7573" @default.
• W2046284967 abstract "A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response of a reference MCSCF wave function and the excitation vectors of response theory. Advantages of the method are that the reference state is fully optimized and that the excited states, represented by the excitation vectors, are strictly orthogonal to each other and to the reference state. In a single calculation the FO-NACME between the reference state and several excited states may be obtained simultaneously. The method is most well suited to describe situations where the dominant configurations for the two states differ mainly by a single electron replacement. When the dominant configurations differ by two electrons many correlating orbitals are required in the MCSCF reference state calculation to accurately describe the FO-NACME. FO-NACME between various states of H2, MgH2, and BH are presented. These calculations show that the method is capable of giving quantitatively correct results that converge to the full configuration interaction limit. Comparisons are made with state-averaged MCSCF results for MgH2 and finite-difference configuration interaction by perturbation with multi-configurational zeroth-order wave function reflected by interactive process (CIPSI) results for BH." @default.
• W2046284967 created "2016-06-24" @default.
• W2046284967 creator A5023289690 @default.
• W2046284967 creator A5045720530 @default.
• W2046284967 creator A5049075661 @default.
• W2046284967 creator A5055371325 @default.
• W2046284967 creator A5063052605 @default.
• W2046284967 date "1992-11-15" @default.
• W2046284967 modified "2023-10-10" @default.
• W2046284967 title "First-order nonadiabatic coupling matrix elements from multiconfigurational self-consistent-field response theory" @default.
• W2046284967 cites W1529185895 @default.
• W2046284967 cites W1965255745 @default.
• W2046284967 cites W1967127467 @default.
• W2046284967 cites W1967582476 @default.
• W2046284967 cites W1971107278 @default.
• W2046284967 cites W1981659415 @default.
• W2046284967 cites W2010481030 @default.
• W2046284967 cites W2038193695 @default.
• W2046284967 cites W2059890546 @default.
• W2046284967 cites W2069006374 @default.
• W2046284967 cites W2071072703 @default.
• W2046284967 cites W2072813367 @default.
• W2046284967 cites W2083319703 @default.
• W2046284967 cites W2085414882 @default.
• W2046284967 cites W2093811762 @default.
• W2046284967 cites W2094324874 @default.
• W2046284967 cites W2163785874 @default.
• W2046284967 cites W3015044204 @default.
• W2046284967 cites W34595700 @default.
• W2046284967 cites W4236940796 @default.
• W2046284967 doi "https://doi.org/10.1063/1.463477" @default.
• W2046284967 hasPublicationYear "1992" @default.
• W2046284967 type Work @default.
• W2046284967 sameAs 2046284967 @default.
• W2046284967 citedByCount "30" @default.
• W2046284967 countsByYear W20462849672012 @default.
• W2046284967 countsByYear W20462849672014 @default.
• W2046284967 countsByYear W20462849672015 @default.
• W2046284967 countsByYear W20462849672016 @default.
• W2046284967 countsByYear W20462849672017 @default.
• W2046284967 countsByYear W20462849672018 @default.
• W2046284967 countsByYear W20462849672021 @default.
• W2046284967 crossrefType "journal-article" @default.
• W2046284967 hasAuthorship W2046284967A5023289690 @default.
• W2046284967 hasAuthorship W2046284967A5045720530 @default.
• W2046284967 hasAuthorship W2046284967A5049075661 @default.
• W2046284967 hasAuthorship W2046284967A5055371325 @default.
• W2046284967 hasAuthorship W2046284967A5063052605 @default.
• W2046284967 hasConcept C101848323 @default.
• W2046284967 hasConcept C113603373 @default.
• W2046284967 hasConcept C121332964 @default.
• W2046284967 hasConcept C127765767 @default.
• W2046284967 hasConcept C147120987 @default.
• W2046284967 hasConcept C147597530 @default.
• W2046284967 hasConcept C174256460 @default.
• W2046284967 hasConcept C181500209 @default.
• W2046284967 hasConcept C184779094 @default.
• W2046284967 hasConcept C185592680 @default.
• W2046284967 hasConcept C189394030 @default.
• W2046284967 hasConcept C202444582 @default.
• W2046284967 hasConcept C2777529809 @default.
• W2046284967 hasConcept C33923547 @default.
• W2046284967 hasConcept C62520636 @default.
• W2046284967 hasConcept C83581075 @default.
• W2046284967 hasConcept C9652623 @default.
• W2046284967 hasConceptScore W2046284967C101848323 @default.
• W2046284967 hasConceptScore W2046284967C113603373 @default.
• W2046284967 hasConceptScore W2046284967C121332964 @default.
• W2046284967 hasConceptScore W2046284967C127765767 @default.
• W2046284967 hasConceptScore W2046284967C147120987 @default.
• W2046284967 hasConceptScore W2046284967C147597530 @default.
• W2046284967 hasConceptScore W2046284967C174256460 @default.
• W2046284967 hasConceptScore W2046284967C181500209 @default.
• W2046284967 hasConceptScore W2046284967C184779094 @default.
• W2046284967 hasConceptScore W2046284967C185592680 @default.
• W2046284967 hasConceptScore W2046284967C189394030 @default.
• W2046284967 hasConceptScore W2046284967C202444582 @default.
• W2046284967 hasConceptScore W2046284967C2777529809 @default.
• W2046284967 hasConceptScore W2046284967C33923547 @default.
• W2046284967 hasConceptScore W2046284967C62520636 @default.
• W2046284967 hasConceptScore W2046284967C83581075 @default.
• W2046284967 hasConceptScore W2046284967C9652623 @default.
• W2046284967 hasIssue "10" @default.
• W2046284967 hasLocation W20462849671 @default.
• W2046284967 hasOpenAccess W2046284967 @default.
• W2046284967 hasPrimaryLocation W20462849671 @default.
• W2046284967 hasRelatedWork W2010120873 @default.
• W2046284967 hasRelatedWork W2013066297 @default.
• W2046284967 hasRelatedWork W2020202890 @default.
• W2046284967 hasRelatedWork W2021466522 @default.
• W2046284967 hasRelatedWork W2041473610 @default.
• W2046284967 hasRelatedWork W2046284967 @default.
• W2046284967 hasRelatedWork W2071530479 @default.
• W2046284967 hasRelatedWork W2147496626 @default.
• W2046284967 hasRelatedWork W3008599832 @default.
• W2046284967 hasRelatedWork W1969302215 @default.
• W2046284967 hasVolume "97" @default.
• W2046284967 isParatext "false" @default.

• next