Matches in SemOpenAlex for { <https://semopenalex.org/work/W1966013836> ?p ?o ?g. }
- W1966013836 endingPage "5173" @default.
- W1966013836 startingPage "5163" @default.
- W1966013836 abstract "We have constructed an extended Hartree–Fock computational method and program which is very similar to standard quantum chemical program packages for molecular electronic structure calculations but allows exchange and/or correlation to be treated by a local approximation as an option. The local spin density functionals accounting for exchange and/or correlation can be included in the self-consistent field (SCF) iterations to examine their effect or added in the final estimation of the total energy to gain efficiency at an often marginal loss in accuracy. We report calculations for H2, HF, N2, F2, and OH− in modest basis sets to examine the effect of local approximations for exchange and/or correlation on the bond strength, bond length, and vibrational frequencies of small covalently bonded molecules. The results show a systematic pattern which can be understood in terms of the dependence of the Hartree–Fock exchange effect on the spatial extent of the canonical orbitals." @default.
- W1966013836 created "2016-06-24" @default.
- W1966013836 creator A5013292008 @default.
- W1966013836 creator A5045370115 @default.
- W1966013836 date "1985-11-15" @default.
- W1966013836 modified "2023-09-23" @default.
- W1966013836 title "Local spin density functional analysis of exchange and correlation effects on some first row diatomic molecules" @default.
- W1966013836 cites W1797407667 @default.
- W1966013836 cites W1840376913 @default.
- W1966013836 cites W1972347699 @default.
- W1966013836 cites W1973932459 @default.
- W1966013836 cites W1975180250 @default.
- W1966013836 cites W1977398368 @default.
- W1966013836 cites W1983838293 @default.
- W1966013836 cites W1984152548 @default.
- W1966013836 cites W1988027329 @default.
- W1966013836 cites W1988347626 @default.
- W1966013836 cites W1992691962 @default.
- W1966013836 cites W1996540271 @default.
- W1966013836 cites W1996830264 @default.
- W1966013836 cites W2003830825 @default.
- W1966013836 cites W2006695076 @default.
- W1966013836 cites W2009867601 @default.
- W1966013836 cites W2018768947 @default.
- W1966013836 cites W2020899792 @default.
- W1966013836 cites W2024343957 @default.
- W1966013836 cites W2026907619 @default.
- W1966013836 cites W2027920379 @default.
- W1966013836 cites W2028341195 @default.
- W1966013836 cites W2028960936 @default.
- W1966013836 cites W2038533471 @default.
- W1966013836 cites W2044534675 @default.
- W1966013836 cites W2045021855 @default.
- W1966013836 cites W2045912147 @default.
- W1966013836 cites W2047520472 @default.
- W1966013836 cites W2048093586 @default.
- W1966013836 cites W2049662269 @default.
- W1966013836 cites W2052637367 @default.
- W1966013836 cites W2053816639 @default.
- W1966013836 cites W2057963648 @default.
- W1966013836 cites W2060294203 @default.
- W1966013836 cites W2061724428 @default.
- W1966013836 cites W2062218516 @default.
- W1966013836 cites W2071553630 @default.
- W1966013836 cites W2073439530 @default.
- W1966013836 cites W2074945858 @default.
- W1966013836 cites W2081188654 @default.
- W1966013836 cites W2083598253 @default.
- W1966013836 cites W2086307874 @default.
- W1966013836 cites W2087819336 @default.
- W1966013836 cites W2089423308 @default.
- W1966013836 cites W2091841756 @default.
- W1966013836 cites W2094557885 @default.
- W1966013836 cites W2135400133 @default.
- W1966013836 cites W2230728100 @default.
- W1966013836 cites W2914990696 @default.
- W1966013836 cites W33231024 @default.
- W1966013836 cites W4252598364 @default.
- W1966013836 cites W4254827006 @default.
- W1966013836 doi "https://doi.org/10.1063/1.449728" @default.
- W1966013836 hasPublicationYear "1985" @default.
- W1966013836 type Work @default.
- W1966013836 sameAs 1966013836 @default.
- W1966013836 citedByCount "20" @default.
- W1966013836 crossrefType "journal-article" @default.
- W1966013836 hasAuthorship W1966013836A5013292008 @default.
- W1966013836 hasAuthorship W1966013836A5045370115 @default.
- W1966013836 hasConcept C111806078 @default.
- W1966013836 hasConcept C113630233 @default.
- W1966013836 hasConcept C121332964 @default.
- W1966013836 hasConcept C12426560 @default.
- W1966013836 hasConcept C147120987 @default.
- W1966013836 hasConcept C147597530 @default.
- W1966013836 hasConcept C152365726 @default.
- W1966013836 hasConcept C155860418 @default.
- W1966013836 hasConcept C184779094 @default.
- W1966013836 hasConcept C185592680 @default.
- W1966013836 hasConcept C189394030 @default.
- W1966013836 hasConcept C2524010 @default.
- W1966013836 hasConcept C32909587 @default.
- W1966013836 hasConcept C33923547 @default.
- W1966013836 hasConcept C41999313 @default.
- W1966013836 hasConcept C62520636 @default.
- W1966013836 hasConcept C86025842 @default.
- W1966013836 hasConcept C9249130 @default.
- W1966013836 hasConceptScore W1966013836C111806078 @default.
- W1966013836 hasConceptScore W1966013836C113630233 @default.
- W1966013836 hasConceptScore W1966013836C121332964 @default.
- W1966013836 hasConceptScore W1966013836C12426560 @default.
- W1966013836 hasConceptScore W1966013836C147120987 @default.
- W1966013836 hasConceptScore W1966013836C147597530 @default.
- W1966013836 hasConceptScore W1966013836C152365726 @default.
- W1966013836 hasConceptScore W1966013836C155860418 @default.
- W1966013836 hasConceptScore W1966013836C184779094 @default.
- W1966013836 hasConceptScore W1966013836C185592680 @default.
- W1966013836 hasConceptScore W1966013836C189394030 @default.
- W1966013836 hasConceptScore W1966013836C2524010 @default.
- W1966013836 hasConceptScore W1966013836C32909587 @default.