Vaval, Nayana ; Pal, Sourav ; Mukherjee, Debashis (1998) Fock space multireference coupled cluster theory: noniterative inclusion of triples for excitation energies Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 99 (2). pp. 100-105. ISSN 1432-881X
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Official URL: http://www.springerlink.com/content/x64ydqhgb4dfpw...
Related URL: http://dx.doi.org/10.1007/s002140050310
Abstract
In this paper we propose and numerically implement a specific scheme for calculating the excitation energies (EEs) within the Fock space multireference coupled cluster framework, which includes the contributions from noniterative triples cluster amplitudes. These contribute to the EEs at the third order. We present results for CH+ and N2, and study the effects of these noniterative triples on EEs.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer-Verlag. |
| Keywords: | Excitation Energies; Fock Space; Multireference Coupled Cluster Theory; Triply Excited Amplitudes; Noniterative |
| ID Code: | 21815 |
| Deposited On: | 22 Nov 2010 10:52 |
| Last Modified: | 05 Mar 2011 12:15 |
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