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MULTICONFIGURATIONAL SECOND-ORDER PERTURBATION THEORY

1995; Linguagem: Inglês

10.1142/9789812832108_0002

1793-0766

Kerstin Andersson, Björn O. Roos,

Material Science and Thermodynamics

Advanced Series in Physical ChemistryModern Electronic Structure Theory, pp. 55-109 (1995) No AccessMULTICONFIGURATIONAL SECOND-ORDER PERTURBATION THEORYKerstin Andersson and Björn O. RoosKerstin AnderssonDepartment of Theoretical Chemistry, University of Lund, P. O. B. 124, S–221 00 Lund, Sweden and Björn O. RoosDepartment of Theoretical Chemistry, University of Lund, P. O. B. 124, S–221 00 Lund, Swedenhttps://doi.org/10.1142/9789812832108_0002Cited by:147 (Source: Crossref) PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The following sections are included: Introduction The Multiconfigurational Wave Function Multiconfigurational Second-Order Perturbation Theory The First-Order Interacting Space The Zeroth-Order Hamiltonian The First-Order Wave Function and the Second-Order Energy The Reference Weight Molecular Orbitals (Approximate Natural Orbitals) Some Illustrative Calculations Implementation: The MOLCAS Quantum Chemistry Software Input Data Density Matrices Integral Transformation Diagonalization Nondiagonal Fock-Type Operator Molecular Orbitals Performance Applications Molecular Structure and Properties Binding Energies Energy Surfaces for Chemical Reactions Electronic Spectra Transition Metal Chemistry Summary Acknowledgments References FiguresReferencesRelatedDetailsCited By 147Cited by lists all citing articles based on Crossref citation.Toward a Stochastic Complete Active Space Second-Order Perturbation TheoryArta A. 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