Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions-Reference-Cited by-同舟云学术

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Analytic Gradients for Density Fitting MP2 Using Natural Auxiliary Functions

Published:2024-07-29 Issue:31 Volume:128 Page:6566-6580
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Petrov Klára¹²³,Csóka József¹²³,Kállay Mihály¹²³^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

Nemzeti Kutat?si, Fejleszt?si ?s Innovaci?s Alap

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c02822

Reference101 articles.

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

2. Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

3. Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

4. Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers

5. Simplifications in the generation and transformation of two-electron integrals in molecular calculations

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