Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection-Reference-Cited by-同舟云学术

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Published:2014-06-11 Issue:8 Volume:10 Page:3074-3084
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gozem Samer¹,Melaccio Federico²,Valentini Alessio²³,Filatov Michael⁴,Huix-Rotllant Miquel⁵,Ferré Nicolas⁵,Frutos Luis Manuel³,Angeli Celestino⁶,Krylov Anna I.⁷,Granovsky Alexander A.⁸,Lindh Roland⁹,Olivucci Massimo¹²

Affiliation:

1. Department of Chemistry, Bowling Green State University, Bowling Green, Ohio 43403, United States

2. Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, via A. Moro 2, I-53100 Siena, Italy

3. Departamento de Química Física, Universidad de Alcalá, E-28871 Alcalá de Henares, Madrid, Spain

4. Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstrasse 4, 53115 Bonn, Germany

5. Aix-Marseille Université, CNRS, Institut de Chimie Radicalaire, Marseille, France

6. Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Ferrara, via Fossato di Mortara 17, I-44121 Ferrara, Italy

7. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, United States

8. Firefly Project, Moscow 117593, Russia

9. Department of Chemistry - Ångström, the Theoretical Chemistry Programme, POB 518, SE-751 20 Uppsala, Sweden

Funder

NSF Office of the Director

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct500154k

Reference97 articles.

1. The Crossing of Potential Surfaces.

2. Intersection of potential energy surfaces in polyatomic molecules

3. On Molecular Orbital Correlation Diagrams, the Occurrence of Möbius Systems in Cyclization Reactions, and Factors Controlling Ground- and Excited-State Reactions. I

4. Neutral and Charged Biradicals, Zwitterions, Funnels in S1, and Proton Translocation: Their Role in Photochemistry, Photophysics, and Vision

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