INTEGRAL-DIRECT COUPLED-CLUSTER CALCULATIONS OF FREQUENCY-DEPENDENT POLARIZABILITIES, TRANSITION-PROBABILITIES AND EXCITED-STATE PROPERTIES

Authors
CHRISTIANSEN O HALKIER A KOCH H JORGENSEN P HELGAKER T
Citation
O. Christiansen et al., INTEGRAL-DIRECT COUPLED-CLUSTER CALCULATIONS OF FREQUENCY-DEPENDENT POLARIZABILITIES, TRANSITION-PROBABILITIES AND EXCITED-STATE PROPERTIES, The Journal of chemical physics, 108(7), 1998, pp. 2801-2816
Citations number
48
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
108
Issue
7
Year of publication
1998
Pages
2801 - 2816
Database
ISI
SICI code
0021-9606(1998)108:7<2801:ICCOFP>2.0.ZU;2-Z
Abstract
An atomic integral-direct implementation of molecular linear-response properties and excited-state one-electron properties is presented for the coupled cluster models CCS, CC2, and CCSD. Sample calculations are presented for the polarizability of N-2 and for excited-state one-ele ctron properties and transition-properties of furan. (C) 1998 American Institute of Physics.