Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction-Reference-Cited by-同舟云学术

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Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction

Published:2021-01-06 Issue:2 Volume:17 Page:742-755
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bertels Luke W.¹^ORCID,Lee Joonho¹²^ORCID,Head-Gordon Martin¹³^ORCID

Affiliation:

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

2. Department of Chemistry, Columbia University, New York, New York 10027, United States

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

Funder

U.S. Department of Energy, Office of Basis Energy Sciences

NSF Graduate Research Fellowship

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00746

Reference99 articles.

1. A fifth-order perturbation comparison of electron correlation theories

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

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

4. The accurate determination of molecular equilibrium structures

5. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

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