Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the <scp>DLPNO‐CCSD</scp> ( <scp>T1</scp> ) atomization energies of neutral H,C,O‐compounds-Reference-Cited by-同舟云学术

Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD ( T1 ) atomization energies of neutral H,C,O‐compounds

Published:2022-11-18 Issue:5 Volume:44 Page:687-696
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Minenkov Yury¹²^ORCID,Cavallo Luigi³^ORCID,Peterson Kirk A.⁴^ORCID

Affiliation:

1. N.N. Semenov Federal Research Center for Chemical Physics RAS Moscow Russian Federation

2. Joint Institute for High Temperatures Russian Academy of Sciences Moscow Russian Federation

3. KAUST Catalysis Center (KCC) King Abdullah University of Science and Technology Thuwal Saudi Arabia

4. Department of Chemistry Washington State University Pullman Washington USA

Funder

King Abdullah University of Science and Technology

Russian Science Foundation

U.S. Department of Energy

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27033

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4. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

5. Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods

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