Analytic Evaluation of Nonadiabatic Couplings within the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method-Reference-Cited by-同舟云学术

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Analytic Evaluation of Nonadiabatic Couplings within the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method

Published:2023-08-30 Issue:17 Volume:19 Page:5821-5834
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Chatterjee Koushik¹^ORCID,Koczor-Benda Zsuzsanna²^ORCID,Feng Xintian³,Krylov Anna I.⁴^ORCID,Jagau Thomas-C.¹^ORCID

Affiliation:

1. Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium

2. Department of Chemistry, University of Warwick, Coventry CV4 7AL, U.K.

3. Q-Chem, Inc., 6601 Owens Drive, Suite 240, Pleasanton, California 94588, United States

4. Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States

Funder

Division of Chemistry

European Research Council

KU Leuven

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00514

Reference88 articles.

1. Zur Quantentheorie der Molekeln

2. Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation

3. Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems

4. Nonadiabatic Quantum Chemistry—Past, Present, and Future

5. Ab Initio Nonadiabatic Quantum Molecular Dynamics

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