Valence-specific open-shell coupled-cluster approach using a common vacuum. An application to doublet electronic states

Mukherjee, Debashis ; Zaitsevskii, Andrei (1995) Valence-specific open-shell coupled-cluster approach using a common vacuum. An application to doublet electronic states Chemical Physics Letters, 233 (5-6). pp. 605-610. ISSN 0009-2614

Full text not available from this repository.

Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...

Related URL: http://dx.doi.org/10.1016/0009-2614(94)01507-R

Abstract

We propose a simple valence-specific formulation of open-shell coupled-cluster theory using a single-exponential Ansatz for the wave operator. Formally resembling the well-known Fock space coupled-cluster approach, our method is easy to implement and free from spin contamination, but avoids the necessity to generate the cluster amplitudes hierarchically, starting from the zero-valence problem. Illustrative applications to the low-lying doublet electronic states of the F atom and the OH molecule are reported.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:21873
Deposited On:23 Nov 2010 13:04
Last Modified:05 Mar 2011 12:21

Repository Staff Only: item control page