Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory-Reference-Cited by-同舟云学术

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Coupled Cluster Theory for Nonadiabatic Dynamics: Nuclear Gradients and Nonadiabatic Couplings in Similarity Constrained Coupled Cluster Theory

Published:2024-08-13 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kjønstad Eirik F.¹²³^ORCID,Angelico Sara¹^ORCID,Koch Henrik¹^ORCID

Affiliation:

1. Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway

2. Department of Chemistry, Stanford University, Stanford, California 94305, United States

3. Stanford PULSE Institute, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States

Funder

Norges Forskningsr?d

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00276

Reference42 articles.

1. Conical Intersections

2. Molecular Photochemistry: Recent Developments in Theory

3. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

4. Second-order perturbation theory with a CASSCF reference function

5. Huix-Rotllant, M.; Ferré, N.; Barbatti, M. Quantum Chemistry and Dynamics of Excited States; John Wiley & Sons, Ltd, 2020; pp 13–46; Chapter 2.

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