Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes.

Sokolov, Alexander Yu; Guo, Sheng; Ronca, Enrico; Chan, Garnet Kin-Lic

Sokolov, Alexander Yu; Guo, Sheng; Ronca, Enrico; Chan, Garnet Kin-Lic.

Afiliação

Sokolov AY; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
Guo S; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
Ronca E; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
Chan GK; Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.

J Chem Phys ; 146(24): 244102, 2017 Jun 28.

Article em En | MEDLINE | ID: mdl-28668022

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2017 Tipo de documento: Article