✦ LIBER ✦

A “direct” time-dependent coupled perturbed Hartree—Fock—Roothaan approach to calculate molecular (hyper)polarizabilities

✍ Scribed by Shashi P. Karna

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 570 KB
Volume: 214
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)90079-g

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✦ Synopsis

A "direct" scheme to compute Fock matrices in the timedependent 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, tram-octatetraene and tram-diphenylbenzobisthiazole.