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

Authors
KARNA SP
Citation
Sp. Karna, A DIRECT TIME-DEPENDENT COUPLED PERTURBED HARTREE-FOCK-ROOTHAAN APPROACH TO CALCULATE MOLECULAR (HYPER)POLARIZABILITIES, Chemical physics letters, 214(2), 1993, pp. 186-192
Citations number
23
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
214
Issue
2
Year of publication
1993
Pages
186 - 192
Database
ISI
SICI code
0009-2614(1993)214:2<186:ADTCPH>2.0.ZU;2-A
Abstract
A ''direct'' scheme to compute Fock matrices in the time-dependent Har tree-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-diphenylbenz obisthiazole.