MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules
Author:
Affiliation:
1. Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany
2. School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5142241
Reference114 articles.
1. Multiconfiguration wavefunctions obtained by application of the generalized Brillouin theorem
2. Variational wavefunctions for low-lying excited states
3. A multiconfiguration method for excited states of atoms and molecules
4. Convergence behavior of some multiconfiguration methods
5. MCSCF optimization through combined use of natural orbitals and the brillouin-levy-berthier theorem
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