Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents.

Inui, Tomoya; Shigeta, Yasuteru; Okuno, Katsuki; Baba, Takeshi; Kishi, Ryohei; Nakano, Masayoshi

Inui, Tomoya; Shigeta, Yasuteru; Okuno, Katsuki; Baba, Takeshi; Kishi, Ryohei; Nakano, Masayoshi.

Affiliation

Inui T; Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka, 560-8531, Japan.

J Comput Chem ; 34(27): 2345-52, 2013 Oct 15.

Article in En | MEDLINE | ID: mdl-23913641

Key words

finite field method; hyperpolarizability; nonlinear optical properties; polarizable continuum model; quantum-mechanical/MM; solvent effects

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: J Comput Chem Journal subject: QUIMICA Year: 2013 Document type: Article Affiliation country: Japan Country of publication: United States

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