Matches in SemOpenAlex for { <https://semopenalex.org/work/W1987907023> ?p ?o ?g. }
- W1987907023 endingPage "307" @default.
- W1987907023 startingPage "293" @default.
- W1987907023 abstract "Valence complete active space self-consistent field (CASSCF) calculations give the best representation of the non-dynamical (i.e. internal to the valence shell) correlation. Through a unitary transformation of the active MOs into orthogonal quasi-atomic orbitals, an orthogonal valence bond (OVB) reading of the wavefunction is possible; when applied to single (Li2) and triple (N2) bonds it shows the three major effects of the internal correlation, namely (i) the reduction of the fluctuation of the number of electrons per atom, (ii) the reduction of the fluctuation of the number of electrons per active atomic orbital, and (iii) the increase in the fluctuation of the atomic spin momentum. The effect of the dynamical (or external) correlation is included through a perturbative dressing (scaled on extensive variational calculations) of the CASCI matrix written in the OVB basis. The corrections are larger for ionic than for covalent situations, larger for the VB components where the atoms are excited, so that the resulting valence wavefunction is less contrasted than the undressed CASSCF wavefunction. CASSCF wavefunction exaggerates the amplitude of the internal (non-dynamical) correlation ordering effects. In an extreme case (Li2 at short interatomic distances) the single determinantal HF wavefunction has larger overlap with the valence part of the exact wavefunction than the CASSCF wavefunction." @default.
- W1987907023 created "2016-06-24" @default.
- W1987907023 creator A5020829322 @default.
- W1987907023 creator A5048947785 @default.
- W1987907023 creator A5053751738 @default.
- W1987907023 creator A5061030907 @default.
- W1987907023 creator A5063134011 @default.
- W1987907023 date "1990-11-01" @default.
- W1987907023 modified "2023-09-30" @default.
- W1987907023 title "The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations" @default.
- W1987907023 cites W1971843363 @default.
- W1987907023 cites W1973457637 @default.
- W1987907023 cites W1977783398 @default.
- W1987907023 cites W1993712527 @default.
- W1987907023 cites W1995362791 @default.
- W1987907023 cites W1995640562 @default.
- W1987907023 cites W2000446069 @default.
- W1987907023 cites W2006491620 @default.
- W1987907023 cites W2015461021 @default.
- W1987907023 cites W2017274654 @default.
- W1987907023 cites W2021302973 @default.
- W1987907023 cites W2026197150 @default.
- W1987907023 cites W2026683877 @default.
- W1987907023 cites W2030933026 @default.
- W1987907023 cites W2031182751 @default.
- W1987907023 cites W2033134911 @default.
- W1987907023 cites W2037069533 @default.
- W1987907023 cites W2038080763 @default.
- W1987907023 cites W2044940178 @default.
- W1987907023 cites W2047595481 @default.
- W1987907023 cites W2056587564 @default.
- W1987907023 cites W2057457200 @default.
- W1987907023 cites W2060157846 @default.
- W1987907023 cites W2060221056 @default.
- W1987907023 cites W2068189426 @default.
- W1987907023 cites W2070132050 @default.
- W1987907023 cites W2076613927 @default.
- W1987907023 cites W2082820423 @default.
- W1987907023 cites W2093170896 @default.
- W1987907023 cites W2124971943 @default.
- W1987907023 cites W2138309726 @default.
- W1987907023 cites W2175462638 @default.
- W1987907023 cites W2526983459 @default.
- W1987907023 cites W2760325863 @default.
- W1987907023 cites W3004795118 @default.
- W1987907023 doi "https://doi.org/10.1016/0301-0104(90)85045-x" @default.
- W1987907023 hasPublicationYear "1990" @default.
- W1987907023 type Work @default.
- W1987907023 sameAs 1987907023 @default.
- W1987907023 citedByCount "26" @default.
- W1987907023 countsByYear W19879070232012 @default.
- W1987907023 countsByYear W19879070232013 @default.
- W1987907023 countsByYear W19879070232014 @default.
- W1987907023 countsByYear W19879070232015 @default.
- W1987907023 countsByYear W19879070232017 @default.
- W1987907023 countsByYear W19879070232019 @default.
- W1987907023 countsByYear W19879070232022 @default.
- W1987907023 crossrefType "journal-article" @default.
- W1987907023 hasAuthorship W1987907023A5020829322 @default.
- W1987907023 hasAuthorship W1987907023A5048947785 @default.
- W1987907023 hasAuthorship W1987907023A5053751738 @default.
- W1987907023 hasAuthorship W1987907023A5061030907 @default.
- W1987907023 hasAuthorship W1987907023A5063134011 @default.
- W1987907023 hasConcept C105538167 @default.
- W1987907023 hasConcept C113603373 @default.
- W1987907023 hasConcept C121332964 @default.
- W1987907023 hasConcept C147120987 @default.
- W1987907023 hasConcept C156804444 @default.
- W1987907023 hasConcept C168900304 @default.
- W1987907023 hasConcept C178429038 @default.
- W1987907023 hasConcept C181500209 @default.
- W1987907023 hasConcept C184779094 @default.
- W1987907023 hasConcept C185592680 @default.
- W1987907023 hasConcept C189394030 @default.
- W1987907023 hasConcept C2777529809 @default.
- W1987907023 hasConcept C35052450 @default.
- W1987907023 hasConcept C38649801 @default.
- W1987907023 hasConcept C41455181 @default.
- W1987907023 hasConcept C62520636 @default.
- W1987907023 hasConceptScore W1987907023C105538167 @default.
- W1987907023 hasConceptScore W1987907023C113603373 @default.
- W1987907023 hasConceptScore W1987907023C121332964 @default.
- W1987907023 hasConceptScore W1987907023C147120987 @default.
- W1987907023 hasConceptScore W1987907023C156804444 @default.
- W1987907023 hasConceptScore W1987907023C168900304 @default.
- W1987907023 hasConceptScore W1987907023C178429038 @default.
- W1987907023 hasConceptScore W1987907023C181500209 @default.
- W1987907023 hasConceptScore W1987907023C184779094 @default.
- W1987907023 hasConceptScore W1987907023C185592680 @default.
- W1987907023 hasConceptScore W1987907023C189394030 @default.
- W1987907023 hasConceptScore W1987907023C2777529809 @default.
- W1987907023 hasConceptScore W1987907023C35052450 @default.
- W1987907023 hasConceptScore W1987907023C38649801 @default.
- W1987907023 hasConceptScore W1987907023C41455181 @default.
- W1987907023 hasConceptScore W1987907023C62520636 @default.
- W1987907023 hasIssue "2-3" @default.
- W1987907023 hasLocation W19879070231 @default.
- W1987907023 hasOpenAccess W1987907023 @default.