Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications-Reference-Cited by-同舟云学术

Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications

Published:2023-11-03 Issue:22 Volume:19 Page:8166-8188
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Szabó P. Bernát¹^ORCID,Csóka József¹²³,Kállay Mihály¹²³^ORCID,Nagy Péter R.¹²³^ORCID

Affiliation:

1. Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3, H-1111 Budapest, Hungary

2. HUN-REN-BME Quantum Chemistry Research Group, Műegyetem rkp. 3, H-1111 Budapest, Hungary

3. MTA-BME Lendület Quantum Chemistry Research Group, Műegyetem rkp. 3, H-1111 Budapest, Hungary

Funder

European Research Council

Magyar Tudom?nyos Akad?mia

Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00881

Reference117 articles.

1. Electronic structures and reaction dynamics of open-shell species

2. Krylov, A. I. Reviews in Computational Chemistry; John Wiley & Sons, Ltd, 2017; Chapter 4, p 151.

3. Stanton, J. F.; Gauss, J. Advances in Chemical Physics; John Wiley & Sons, Ltd, 2003; p 101.

4. Bally, T.; Borden, W. T. Reviews in Computational Chemistry; John Wiley & Sons, Ltd, 1999; p 1.

5. Note on an Approximation Treatment for Many-Electron Systems

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