Local Second-Order Møller–Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment-Reference-Cited by-同舟云学术

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Local Second-Order Møller–Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: Theory, Implementation, and Assessment

Published:2023-10-25 Issue:21 Volume:19 Page:7577-7591
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wang Zhenling¹²^ORCID,Aldossary Abdulrahman¹,Shi Tianyi³,Liu Yang³,Li Xiaoye S.³,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Department of Chemistry, University of California, Berkeley, California 94720, United States

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

3. Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

Funder

Advanced Scientific Computing Research

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00744

Reference95 articles.

1. Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo

2. Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins

3. A deterministic alternative to the full configuration interaction quantum Monte Carlo method

4. Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory

5. Incremental full configuration interaction

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