Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2.

Winslow, Max; Cross, Warren B; Robinson, David.

Afiliação

Winslow M; Department of Chemistry and Forensics, School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, United Kingdom.
Cross WB; Department of Chemistry and Forensics, School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, United Kingdom.
Robinson D; Department of Chemistry and Forensics, School of Science and Technology, Nottingham Trent University, Clifton Lane, Nottingham NG11 8NS, United Kingdom.

J Chem Theory Comput ; 16(5): 3253-3263, 2020 May 12.

Article em En | MEDLINE | ID: mdl-32302484

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article