THE ANALYTIC GRADIENT METHOD FOR CONFIGURATION INTERACTION WAVE FUNCTIONS
1995; Linguagem: Inglês
10.1142/9789812832108_0007
ISSN1793-0766
Autores Tópico(s)Engineering Applied Research
ResumoAdvanced Series in Physical ChemistryModern Electronic Structure Theory, pp. 345-458 (1995) No AccessTHE ANALYTIC GRADIENT METHOD FOR CONFIGURATION INTERACTION WAVE FUNCTIONSRon ShepardRon ShepardTheoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USAhttps://doi.org/10.1142/9789812832108_0007Cited by:91 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The following sections are included: Introduction Operators and Wave Functions Representations Geometry Dependence Orbital Transformations CSF Expansion Coefficient Transformations Density Matrices and Expectation Values MCSCF Orbital Optimization Redundant Orbital Rotations Some MCSCF Orbital Resolutions The CI Wave Function CSF Expansions The Size-Extensivity Problem Variational Properties Analytic Gradient of the CI Energy Essential/Redundant Orbital Rotation Decomposition Simplification of the Analytic CI Energy Gradient Expression The Successive Orbital Transformation Approach Back-Transformation to the AO Basis Further Comments on the Effective Density Matrices Conclusions Acknowledgments References FiguresReferencesRelatedDetailsCited By 91M acro QC 1.0: An electronic structure theory software for large-scale applicationsUğur Bozkaya, Betül Ermiş, Yavuz Alagöz, Aslı Ünal and Ali Kaan Uyar28 Jan 2022 | The Journal of Chemical Physics, Vol. 156, No. 4Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximationYavuz Alagöz, Aslı Ünal and Uğur Bozkaya21 Sep 2021 | The Journal of Chemical Physics, Vol. 155, No. 11Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical IntersectionsSpiridoula Matsika22 June 2021 | Chemical Reviews, Vol. 121, No. 15pysisyphus: Exploring potential energy surfaces in ground and excited statesJohannes Steinmetzer, Stephan Kupfer and Stefanie Gräfe3 August 2020 | International Journal of Quantum Chemistry, Vol. 121, No. 3Energy and analytic gradients for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation: An efficient implementationUğur Bozkaya, Aslı Ünal and Yavuz Alagöz28 Dec 2020 | The Journal of Chemical Physics, Vol. 153, No. 24A multireference configuration interaction study with singles and doubles of some mesoionic rings: reaction and activation free energies for the ring‐opening reactionAntônio João Silva Filho, Otávio Luís Santana, Elizete Ventura Monte and Silmar Andrade Monte24 July 2020 | International Journal of Quantum Chemistry, Vol. 120, No. 23Multi‐Reference Configuration InteractionFelix Plasser and Hans Lischka27 November 2020Hydrogen-bonded contact ion pair in gaseous chloroethane: a multi-reference configuration interaction with singles and doubles (MR-CISD) study including extensivity correctionsElizete Ventura and Silmar Andrade do Monte14 February 2020 | Theoretical Chemistry Accounts, Vol. 139, No. 3Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. 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