MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. | J Chem Phys;152(7): 074102, 2020 Feb 21. | MEDLINE

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MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules.

Kreplin, David A; Knowles, Peter J; Werner, Hans-Joachim.

Affiliation

Kreplin DA; Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.
Knowles PJ; School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom.
Werner HJ; Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.

J Chem Phys ; 152(7): 074102, 2020 Feb 21.

Article in En | MEDLINE | ID: mdl-32087666

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Phys Year: 2020 Document type: Article Affiliation country: Germany Country of publication: United States

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Chem Phys Year: 2020 Document type: Article Affiliation country: Germany Country of publication: United States