THE DETERMINATION OF HYPERPOLARIZABILITIES USING DENSITY-FUNCTIONAL THEORY WITH NONLOCAL FUNCTIONALS

被引：79

作者：

LEE, AM

COLWELL, SM

机构：

[1] University Chemical Laboratory, Cambridge, CB2 1EW, Lensfield Road

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 11期

关键词：

D O I：

10.1063/1.468443

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The theory for the coupled perturbed Kohn-Sham calculation of hyperpolarizabilities using nonlocal density functionals is presented. Results for calculations on formaldehyde, acetonitrile, and methyl fluoride using moderate size basis sets are reported. These results are compared with previous density functional calculations using the local density approximation, Hartree-Fock, and correlated methods, and with the experimental values. © 1994 American Institute of Physics.

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页码：9704 / 9709

页数：6

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