ANALYTIC ENERGY GRADIENTS FOR THE 2-DETERMINANT COUPLED-CLUSTER METHOD WITH APPLICATION TO SINGLET EXCITED-STATES OF BUTADIENE AND OZONE

Authors
SZALAY PG BARTLETT RJ
Citation
Pg. Szalay et Rj. Bartlett, ANALYTIC ENERGY GRADIENTS FOR THE 2-DETERMINANT COUPLED-CLUSTER METHOD WITH APPLICATION TO SINGLET EXCITED-STATES OF BUTADIENE AND OZONE, The Journal of chemical physics, 101(6), 1994, pp. 4936-4944
Citations number
68
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
101
Issue
6
Year of publication
1994
Pages
4936 - 4944
Database
ISI
SICI code
0021-9606(1994)101:6<4936:AEGFT2>2.0.ZU;2-J
Abstract
Recently, the coupled cluster method has been generalized to a two-det erminant reference (TD-CC method) applicable to open-shell singlet sta tes. In this paper, we report the formulas and an efficient algorithm to calculate analytic energy derivatives for this new method. The impl ementation has been carried out in the ACES II many-body nb initio pro gram system. The new method was first applied to the B-1(u) state of b utadiene and several excited states of ozone. We report geometries and one-electron properties for those states.