Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation-Reference-Cited by-同舟云学术

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

Published:2016-05-07 Issue:17 Volume:144 Page:174103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Bozkaya Uğur¹²^ORCID,Sherrill C. David³^ORCID

Affiliation:

1. Department of Chemistry, Hacettepe University, Ankara 06800, Turkey

2. Department of Chemistry, Atatürk University, Erzurum 25240, Turkey

3. Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA

Funder

Scientific and Technological Research Council of Turkey

Turkish Academy of Sciencies

National Science Foundation (NSF)

European Cooperation in Science and Technology (COST)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://scitation.aip.org/deliver/fulltext/aip/journal/jcp/144/17/1.4948318.pdf?itemId=/content/aip/journal/jcp/144/17/10.1063/1.4948318&mimeType=pdf&containerItemId=content/aip/journal/jcp

Reference91 articles.

1. Coulombic potential energy integrals and approximations

2. On some approximations in applications ofXα theory

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

4. Integral approximations for LCAO-SCF calculations

5. Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks

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