Matches in SemOpenAlex for { <https://semopenalex.org/work/W2085801057> ?p ?o ?g. }
- W2085801057 endingPage "3311" @default.
- W2085801057 startingPage "3303" @default.
- W2085801057 abstract "Abstract We present a resonating broken‐symmetry (RBS) approach for strongly correlated electron systems. This is a nonorthogonal configuration interaction (CI) using symmetry‐broken Hartree–Fock (HF) references. We have applied it to the hydrogen molecule, linear hydrogen chain model systems, and to the fluorine molecule. As is known, spin contamination of biradical system with S = 1/2 can be removed by taking the resonance of two spin‐unrestricted HF (UHF) configurations. In contrast, more configurations were required to do spin projections perfectly in polyradical systems. The implications of the computational results are discussed in relation to the applicability of the RBS molecular orbital (MO) approach to more complex systems, such as metal clusters. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006" @default.
- W2085801057 created "2016-06-24" @default.
- W2085801057 creator A5024217952 @default.
- W2085801057 creator A5026241741 @default.
- W2085801057 creator A5058403715 @default.
- W2085801057 date "2006-01-01" @default.
- W2085801057 modified "2023-09-25" @default.
- W2085801057 title "Resonating broken-symmetry approach to biradicals and polyradicals" @default.
- W2085801057 cites W1965427920 @default.
- W2085801057 cites W1966551387 @default.
- W2085801057 cites W1969906188 @default.
- W2085801057 cites W1972068641 @default.
- W2085801057 cites W1972540241 @default.
- W2085801057 cites W1973663126 @default.
- W2085801057 cites W1989336284 @default.
- W2085801057 cites W1995102826 @default.
- W2085801057 cites W1999857092 @default.
- W2085801057 cites W2002282429 @default.
- W2085801057 cites W2004323451 @default.
- W2085801057 cites W2010949779 @default.
- W2085801057 cites W2013644995 @default.
- W2085801057 cites W2016884847 @default.
- W2085801057 cites W2020196794 @default.
- W2085801057 cites W2029100014 @default.
- W2085801057 cites W2037328368 @default.
- W2085801057 cites W2044151658 @default.
- W2085801057 cites W2049587169 @default.
- W2085801057 cites W2055805143 @default.
- W2085801057 cites W2061155435 @default.
- W2085801057 cites W2079375920 @default.
- W2085801057 cites W2080828394 @default.
- W2085801057 cites W2082513422 @default.
- W2085801057 cites W2083157113 @default.
- W2085801057 cites W2083456180 @default.
- W2085801057 cites W2084677535 @default.
- W2085801057 cites W2085354509 @default.
- W2085801057 cites W2085861295 @default.
- W2085801057 cites W2094104190 @default.
- W2085801057 cites W2109924477 @default.
- W2085801057 cites W2142055105 @default.
- W2085801057 cites W2159012762 @default.
- W2085801057 cites W2171233371 @default.
- W2085801057 cites W2230728100 @default.
- W2085801057 cites W4251463452 @default.
- W2085801057 doi "https://doi.org/10.1002/qua.21203" @default.
- W2085801057 hasPublicationYear "2006" @default.
- W2085801057 type Work @default.
- W2085801057 sameAs 2085801057 @default.
- W2085801057 citedByCount "21" @default.
- W2085801057 countsByYear W20858010572014 @default.
- W2085801057 countsByYear W20858010572015 @default.
- W2085801057 crossrefType "journal-article" @default.
- W2085801057 hasAuthorship W2085801057A5024217952 @default.
- W2085801057 hasAuthorship W2085801057A5026241741 @default.
- W2085801057 hasAuthorship W2085801057A5058403715 @default.
- W2085801057 hasConcept C121332964 @default.
- W2085801057 hasConcept C184779094 @default.
- W2085801057 hasConcept C185592680 @default.
- W2085801057 hasConcept C204795200 @default.
- W2085801057 hasConcept C2524010 @default.
- W2085801057 hasConcept C2779886137 @default.
- W2085801057 hasConcept C2993084020 @default.
- W2085801057 hasConcept C32909587 @default.
- W2085801057 hasConcept C33923547 @default.
- W2085801057 hasConcept C41999313 @default.
- W2085801057 hasConcept C42704618 @default.
- W2085801057 hasConcept C62520636 @default.
- W2085801057 hasConcept C97355855 @default.
- W2085801057 hasConceptScore W2085801057C121332964 @default.
- W2085801057 hasConceptScore W2085801057C184779094 @default.
- W2085801057 hasConceptScore W2085801057C185592680 @default.
- W2085801057 hasConceptScore W2085801057C204795200 @default.
- W2085801057 hasConceptScore W2085801057C2524010 @default.
- W2085801057 hasConceptScore W2085801057C2779886137 @default.
- W2085801057 hasConceptScore W2085801057C2993084020 @default.
- W2085801057 hasConceptScore W2085801057C32909587 @default.
- W2085801057 hasConceptScore W2085801057C33923547 @default.
- W2085801057 hasConceptScore W2085801057C41999313 @default.
- W2085801057 hasConceptScore W2085801057C42704618 @default.
- W2085801057 hasConceptScore W2085801057C62520636 @default.
- W2085801057 hasConceptScore W2085801057C97355855 @default.
- W2085801057 hasIssue "15" @default.
- W2085801057 hasLocation W20858010571 @default.
- W2085801057 hasOpenAccess W2085801057 @default.
- W2085801057 hasPrimaryLocation W20858010571 @default.
- W2085801057 hasRelatedWork W1977839819 @default.
- W2085801057 hasRelatedWork W1997086491 @default.
- W2085801057 hasRelatedWork W2003991646 @default.
- W2085801057 hasRelatedWork W2014221891 @default.
- W2085801057 hasRelatedWork W2048694657 @default.
- W2085801057 hasRelatedWork W2061926843 @default.
- W2085801057 hasRelatedWork W2080864321 @default.
- W2085801057 hasRelatedWork W2099079060 @default.
- W2085801057 hasRelatedWork W3047836128 @default.
- W2085801057 hasRelatedWork W4386519022 @default.
- W2085801057 hasVolume "106" @default.
- W2085801057 isParatext "false" @default.
- W2085801057 isRetracted "false" @default.