On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections-Reference-Cited by-同舟云学术

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On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections

Published:2017-09-21 Issue:11 Volume:147 Page:114114
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Gonon Benjamin¹^ORCID,Perveaux Aurelie¹²,Gatti Fabien¹³,Lauvergnat David²^ORCID,Lasorne Benjamin¹^ORCID

Affiliation:

1. Institut Charles Gerhardt Montpellier (UMR 5253), CNRS, Université de Montpellier, F-34095 Montpellier, France

2. Laboratoire de Chimie Physique (UMR 8000), CNRS, Université Paris-Sud/Paris-Saclay, F-91405 Orsay, France

3. Institut des Sciences Moléculaires d’Orsay (UMR 8214), CNRS, Université Paris-Sud/Paris-Saclay, F-91405 Orsay, France

Funder

Agence Nationale de la Recherche (ANR)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4991635

Reference57 articles.

1. Conical Intersections

2. Conical Intersections

3. Beyond Born-Oppenheimer

4. Global topology of triatomic potential surfaces

5. Potential energy surfaces near intersections

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4. Machine Learning Seams of Conical Intersection: A Characteristic Polynomial Approach;The Journal of Physical Chemistry Letters;2023-08-24

5. Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations;Molecules;2023-05-21

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