Second-Order Complete Active Space Perturbation Theory (CASPT2) and N-Electron Valence State Perturbation Theory (NEVPT2) Based on Adaptive Sampling Configuration Interaction Self-Consistent Field (ASCI-SCF).
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DOI: 10.1021/acs.jctc.5c00190
Abstract: We have developed the second-order complete active space perturbation theory (CASPT2) and N-electron valence state perturbation theory (NEVPT2) based on the adaptive sampling configuration interaction self-consistent field (ASCI-SCF) reference function. Our method directly calculates the… read more here.
Keywords: active space; theory; caspt2; perturbation theory ... See more keywords
Single-State Single-Reference and Multistate Multireference Zeroth-Order Hamiltonians in MS-CASPT2 and Conical Intersections.
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DOI: 10.1021/acs.jctc.9b00067
Abstract: Multistate complete active space second-order perturbation theory (MS-CASPT2) is one of the most successful quantum chemical methods for both static and dynamical correlations in photochemistry. In the literature, there are two definitions of the zeroth-order… read more here.
Keywords: state; order; conical intersections; caspt2 ... See more keywords