Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations
Author:
Affiliation:
1. Institut de Química Computacional i Catàlisis and Departament de Química, Universitat de Girona, Campus de Montilivi, 17071 Girona, Spain
2. Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan
Funder
Ministerio de Ciencia e Innovación
Ministerio de Economía y Competitividad
Agència de Gestió d'Ajuts Universitaris i de Recerca
European Regional Development Fund
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00004
Reference59 articles.
1. Potential energy surface crossings in organic photochemistry
2. Diabolical conical intersections
3. Conical Intersections
4. Conical Intersections
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