Pal, Sourav ; Rittby, Magnus ; Bartlett, Rodney J. (1989) Multi-reference coupled-cluster methods for ionization potentials with partial inclusion of triple excitations Chemical Physics Letters, 160 (2). pp. 212-218. 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(89)87584-0
Abstract
An extension of multi-reference coupled-cluster (MRCC) methods to include some effects of triple excitations for the direct calculation of ionization potentials is presented. A series of non-iterative methods are proposed, derived in analogy to the successful non-iterative inclusions of triple excitations for ground states. Results of two of these methods, MRCCSD+T(3) and MRCCSD+T∗(3) are presented for N2, H2CO, and CH2(1A1). We also consider how ionization potentials vary with alternative ways of determining the correlated ground state.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 25871 |
| Deposited On: | 04 Dec 2010 11:26 |
| Last Modified: | 05 Mar 2011 06:34 |
Repository Staff Only: item control page
