MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules
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Title
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 7, Pages 074102
Publisher
AIP Publishing
Online
2020-02-19
DOI
10.1063/1.5142241
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- (2019) Christian Kollmar et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- The Density Matrix Renormalization Group in Quantum Chemistry
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- Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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- A new internally contracted multi-reference configuration interaction method
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- The generalized active space concept in multiconfigurational self-consistent field methods
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- Molpro: a general-purpose quantum chemistry program package
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