Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory-Reference-Cited by-同舟云学术

Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

Published:2020-03-31 Issue:12 Volume:152 Page:124109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Warden Constance E.¹,Smith Daniel G. A.¹^ORCID,Burns Lori A.¹^ORCID,Bozkaya Uğur²^ORCID,Sherrill C. David¹^ORCID

Affiliation:

1. 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 30332-0400, USA

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

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/5.0004863

Reference68 articles.

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2. T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic Publishers, Dordrecht, 1995), pp. 47–108.

3. The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities

4. The prediction of molecular equilibrium structures by the standard electronic wave functions

5. The accurate determination of molecular equilibrium structures

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