A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
Author:
Affiliation:
1. Dipartimento di Chimica e Chimica Industriale, Università di Pisa 1 , Via G. Moruzzi 13, I-56124 Pisa, Italy
2. Department Chemie, Johannes Gutenberg-Universität Mainz 2 , Duesbergweg 10-14, D-55128 Mainz, Germany
Abstract
Funder
Deutsche Forschungsgemeinschaft
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0175956/18261398/231101_1_5.0175956.pdf
Reference63 articles.
1. On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods;J. Chem. Phys.,1966
2. On the use of the cluster expansion and the technique of diagrams in calculations of correlation effects in atoms and molecules;Adv. Chem. Phys.,1969
3. A full coupled-cluster singles and doubles model: The inclusion of disconnected triples;J. Chem. Phys.,1982
4. Local treatment of electron correlation in coupled cluster theory;J. Chem. Phys.,1996
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. Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules;Journal of Chemical Theory and Computation;2024-01-10
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