MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces-Reference-Cited by-同舟云学术

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MBE-CASSCF Approach for the Accurate Treatment of Large Active Spaces

Published:2024-05-29 Issue:11 Volume:20 Page:4663-4675
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Greiner Jonas¹^ORCID,Gianni Ivan²,Nottoli Tommaso²^ORCID,Lipparini Filippo²^ORCID,Eriksen Janus J.³^ORCID,Gauss Jürgen¹^ORCID

Affiliation:

1. Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, Mainz 55128, Germany

2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, Pisa 56124, Italy

3. DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg. 206, Kgs. Lyngby 2800, Denmark

Funder

European Commission

Danmarks Frie Forskningsfond

Johannes Gutenberg-Universit?t Mainz

Villum Fonden

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00388

Reference87 articles.

1. Molecular Electronic-Structure Theory

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

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

4. A Comparison of the Super-CI and the Newton-Raphson Scheme in the Complete Active Space SCF Method

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

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction;The Journal of Physical Chemistry A;2024-08-05

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