Hybrid Density Functional Valence Bond Method with Multistate Treatment-Reference-Cited by-同舟云学术

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Hybrid Density Functional Valence Bond Method with Multistate Treatment

Published:2024-01-27 Issue:3 Volume:20 Page:1157-1168
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wu Xun¹²^ORCID,Cao Chan¹²,Zhou Chen¹²,Wu Wei¹²^ORCID

Affiliation:

1. The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China

2. Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen 361005, China

Funder

Fundamental Research Funds for the Central Universities

National Natural Science Foundation of China

Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province, Xiamen University

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01170

Reference99 articles.

1. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

2. The complete active space SCF method in a fock-matrix-based super-CI formulation

3. The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule

4. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

5. Second‐order perturbation theory with a complete active space self‐consistent field reference function

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