ArticleJournal of chemical theory and computation2023
Analytic Gradients for Selected Configuration Interaction.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Modular Approach to Selected Configuration Interaction in an Arbitrary Spin Basis: Implementation and Comparison of Approaches.Journal of chemical theory and computation · 2023Article
- Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree-Fock.Journal of chemical theory and computation · 2023Article
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1 author.
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Abstract
We develop analytic gradients for selected configuration interaction wave functions. Despite all pairs of molecular orbitals now potentially having to be considered for the coupled perturbed Hartree-Fock equations, we show that degenerate orbital pairs belonging to different irreducible representations in the largest abelian subgroup do not need to be included and instabilities due to degeneracies are avoided. We introduce seminumerical gradients and use them to validate the analytic approach even when near degeneracies are present due to high-symmetry geometries being slightly distorted to break symmetry. The method is applied to carbon monoxide, ammonia, square planar H
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