Selection of active spaces for multiconfigurational wavefunctions
Author:
Affiliation:
1. Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland
2. Department of Chemistry and Biochemistry, Fulbright College of Arts and Sciences, University of Arkansas, Fayetteville, Arkansas 72701, USA
Funder
ETH Zürich
Schweitzerischer Nationalfonds
Swiss National Science Foundation
National Science Foundation (NSF)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4922352
Reference97 articles.
1. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
2. MCSCF Studies of Chemical Reactions: Natural Reaction Orbitals and Localized Reaction Orbitals
3. A second order multiconfiguration SCF procedure with optimum convergence
4. An efficient second-order MC SCF method for long configuration expansions
5. Molpro: a general-purpose quantum chemistry program package
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