Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method.

Freitag, Leon; Ma, Yingjin; Baiardi, Alberto; Knecht, Stefan; Reiher, Markus

Freitag, Leon; Ma, Yingjin; Baiardi, Alberto; Knecht, Stefan; Reiher, Markus.

Afiliación

Freitag L; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
Ma Y; Computer Network Information Center , Chinese Academy of Sciences , Beijing 100190 , China.
Baiardi A; Center of Scientific Computing Applications & Research, Chinese Academy of Sciences , Beijing 100190 , China.
Knecht S; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.
Reiher M; Laboratorium für Physikalische Chemie , ETH Zürich , Vladimir-Prelog-Weg 2 , 8093 Zürich , Switzerland.

J Chem Theory Comput ; 15(12): 6724-6737, 2019 Dec 10.

Article en En | MEDLINE | ID: mdl-31670947

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: J Chem Theory Comput Año: 2019 Tipo del documento: Article País de afiliación: Suiza

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