FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2149290450> ?p ?o ?g. }

• W2149290450 endingPage "587" @default.
• W2149290450 startingPage "571" @default.
• W2149290450 abstract "Abstract Thegroup functions technique is a natural way to introduce local description into quantum chemistry. It can also be a basis for construction of numerically effective computational schemes having almost linear growth of computational costs with that of the size of the system. Previously, we constructed a family of computationally efficient semiempirical methods based on the variationally determined strictly local geminals (SLGs). It was implemented with four popular parameterization schemes (MINDO/3, MNDO, AM1, and PM3). Because of construction details, its applicability was restricted only to compounds with well‐defined two‐electron two‐center chemical bonds and lone pairs. We generalize the previous treatment to make the electronic structure calculations possible for a wider class of compounds without loss of computational efficiency. The proposed scheme (SLG/SCF) is based on the general group function approach combining different descriptions for different electron groups: essentially local two‐electron ones are described by geminals, while those with other numbers of electrons are described in the one‐electron approximation. We implement the RHF, UHF, and ROHF approaches for the groups with delocalized electrons. This approach is tested for a series of radicals and molecules with extended π‐electron systems. It is shown that the SLG/SCF‐based methods describe the experimental data not worse than the corresponding SCF procedures and provide a good starting point for calculations of polyatomic molecular systems. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006" @default.
• W2149290450 created "2016-06-24" @default.
• W2149290450 creator A5030076194 @default.
• W2149290450 creator A5058566535 @default.
• W2149290450 date "2005-10-11" @default.
• W2149290450 modified "2023-10-16" @default.
• W2149290450 title "Group functions approach based on the combination of strictly local geminals and molecular orbitals" @default.
• W2149290450 cites W10827684 @default.
• W2149290450 cites W1524408663 @default.
• W2149290450 cites W1908932544 @default.
• W2149290450 cites W1968874869 @default.
• W2149290450 cites W1972465627 @default.
• W2149290450 cites W1972897900 @default.
• W2149290450 cites W1976106600 @default.
• W2149290450 cites W1979760391 @default.
• W2149290450 cites W1986042066 @default.
• W2149290450 cites W1986939196 @default.
• W2149290450 cites W1997056022 @default.
• W2149290450 cites W1999781816 @default.
• W2149290450 cites W2004303971 @default.
• W2149290450 cites W2008558900 @default.
• W2149290450 cites W2015115007 @default.
• W2149290450 cites W2015159024 @default.
• W2149290450 cites W2025708259 @default.
• W2149290450 cites W2025731718 @default.
• W2149290450 cites W2030821908 @default.
• W2149290450 cites W2031314489 @default.
• W2149290450 cites W2032190873 @default.
• W2149290450 cites W2036480108 @default.
• W2149290450 cites W2041245710 @default.
• W2149290450 cites W2042295580 @default.
• W2149290450 cites W2049960881 @default.
• W2149290450 cites W2052729284 @default.
• W2149290450 cites W2058732966 @default.
• W2149290450 cites W2060155281 @default.
• W2149290450 cites W2069396629 @default.
• W2149290450 cites W2072565812 @default.
• W2149290450 cites W2072741235 @default.
• W2149290450 cites W2073773252 @default.
• W2149290450 cites W2077973224 @default.
• W2149290450 cites W2078915518 @default.
• W2149290450 cites W2081115120 @default.
• W2149290450 cites W2089653166 @default.
• W2149290450 cites W2090765455 @default.
• W2149290450 cites W2092254826 @default.
• W2149290450 cites W2115888837 @default.
• W2149290450 cites W2118137121 @default.
• W2149290450 cites W2122376441 @default.
• W2149290450 cites W2126929091 @default.
• W2149290450 cites W2127336290 @default.
• W2149290450 cites W2132334029 @default.
• W2149290450 cites W2139780180 @default.
• W2149290450 cites W2229810118 @default.
• W2149290450 cites W2996169403 @default.
• W2149290450 cites W3106481551 @default.
• W2149290450 doi "https://doi.org/10.1002/qua.20795" @default.
• W2149290450 hasPublicationYear "2005" @default.
• W2149290450 type Work @default.
• W2149290450 sameAs 2149290450 @default.
• W2149290450 citedByCount "12" @default.
• W2149290450 countsByYear W21492904502015 @default.
• W2149290450 countsByYear W21492904502017 @default.
• W2149290450 crossrefType "journal-article" @default.
• W2149290450 hasAuthorship W2149290450A5030076194 @default.
• W2149290450 hasAuthorship W2149290450A5058566535 @default.
• W2149290450 hasConcept C113603373 @default.
• W2149290450 hasConcept C121332964 @default.
• W2149290450 hasConcept C121864883 @default.
• W2149290450 hasConcept C147120987 @default.
• W2149290450 hasConcept C147597530 @default.
• W2149290450 hasConcept C185592680 @default.
• W2149290450 hasConcept C2778153843 @default.
• W2149290450 hasConcept C2780649890 @default.
• W2149290450 hasConcept C2781311116 @default.
• W2149290450 hasConcept C32909587 @default.
• W2149290450 hasConcept C62520636 @default.
• W2149290450 hasConcept C70050531 @default.
• W2149290450 hasConcept C86025842 @default.
• W2149290450 hasConceptScore W2149290450C113603373 @default.
• W2149290450 hasConceptScore W2149290450C121332964 @default.
• W2149290450 hasConceptScore W2149290450C121864883 @default.
• W2149290450 hasConceptScore W2149290450C147120987 @default.
• W2149290450 hasConceptScore W2149290450C147597530 @default.
• W2149290450 hasConceptScore W2149290450C185592680 @default.
• W2149290450 hasConceptScore W2149290450C2778153843 @default.
• W2149290450 hasConceptScore W2149290450C2780649890 @default.
• W2149290450 hasConceptScore W2149290450C2781311116 @default.
• W2149290450 hasConceptScore W2149290450C32909587 @default.
• W2149290450 hasConceptScore W2149290450C62520636 @default.
• W2149290450 hasConceptScore W2149290450C70050531 @default.
• W2149290450 hasConceptScore W2149290450C86025842 @default.
• W2149290450 hasIssue "3" @default.
• W2149290450 hasLocation W21492904501 @default.
• W2149290450 hasOpenAccess W2149290450 @default.
• W2149290450 hasPrimaryLocation W21492904501 @default.
• W2149290450 hasRelatedWork W1607142206 @default.
• W2149290450 hasRelatedWork W1611295174 @default.
• W2149290450 hasRelatedWork W1975540009 @default.

• next