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CAS–SCF and density functional calculations of second hyperpolarizabilities for a nitronyl nitroxide radical

✍ Scribed by S. Yamada; M. Nakano; K. Yamaguchi

Book ID: 101253951
Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 206 KB
Volume: 71
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)71:4<329::aid-qua5>3.0.co;2-o

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✦ Synopsis

In this study, we investigated a multireference-based nondynamical electron correlation dependence of the second hyperpolarizability, ␥. We performed Ž . complete active space self-consistent-field CAS᎐SCF calculations including the effect of electrons. Although the sign of ␥ obtained by CAS᎐SCF calculation was found to be Ž . negative, the magnitude of ␥ was found to be much larger than that at the CCSD T Ž . level. We also applied density functional DF methods with different exchange᎐ Ž . correlation functionals BLYP and B3LYP to the calculation of ␥. Although the B3LYP method is found to provide negative ␥ , its magnitude is much smaller than that at the Ž . CCSD T level. This feature is discussed in detail by using ␥ density plots.

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