ArticleJournal of chemical theory and computation2021
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- A Complete Active Space Self-Consistent Field Approach for Molecules in QED Environments.Journal of chemical theory and computation · 2025Article
- Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions.Journal of computational chemistry · 2025Article
- A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour.Journal of computational chemistry · 2025Article
- Excited States, Symmetry Breaking, and Unphysical Solutions in State-Specific CASSCF Theory.The journal of physical chemistry. A · 2023Article
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3 authors.
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Abstract
In this contribution, we present the implementation of a second-order complete active space-self-consistent field (CASSCF) algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The algorithm, called norm-extended optimization, guarantees convergence of the optimization, but it involves the full Hessian and is therefore computationally expensive. Coupling the second-order procedure with the Cholesky decomposition leads to a significant reduction in the computational cost, reduced memory requirements, and an improved parallel performance. As a result, CASSCF calculations of larger molecular systems become possible as a routine task. The performance of the new implementation is illustrated by means of benchmark calculations on molecules of increasing size, with up to about 3000 basis functions and 14 active orbitals.
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