A DIRECT TIME-DEPENDENT COUPLED PERTURBED HARTREE-FOCK-ROOTHAAN APPROACH TO CALCULATE MOLECULAR (HYPER)POLARIZABILITIES

被引：25

作者：

KARNA, SP

机构：

[1] Photonics Research Laboratory, Department of Chemistry, State University of New York, Buffalo

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 214卷 / 02期

关键词：

D O I：

10.1016/0009-2614(93)90079-G

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：

A ''direct'' scheme to compute Fock matrices in the time-dependent Hartree-Fock-Roothaan method is presented. Applicability of the method to compute frequency-dependent (hyper)polarizabilities of large organic molecules on low-end workstations is illustrated by considering three model systems, hexapentaene, trans-octatetraene and trans-diphenylbenzobisthiazole.

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页码：186 / 192

页数：7

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