Manohara, Prashant Uday ; Vaval, Nayana ; Pal, Sourav (2006) Constrained variational response to Fock-space multi-reference coupled-cluster theory: some pilot applications Journal of Molecular Structure: Theochem, 768 (1-3). pp. 91-96. ISSN 0166-1280
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S01661...
Related URL: http://dx.doi.org/10.1016/j.theochem.2006.05.022
Abstract
Fock space (FS) multi-reference (MR) coupled-cluster (CC) has been established to be state-of-the-art method for energies of open-shell radicals, ionized, electron attached states and excited states. Due to the multi-root nature of the method, the linear response of MRCC, however, is non-trivial. Constrained variation approach (CVA) makes it plausible to calculate response of the MRCC method efficiently. However, the approach is used for only one root of the problem at a time. In the present article, we make first implementation of the approach and present test results of dipole moments of small radicals.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Multi-reference; Coupled-cluster; Constrained Variation; Response; Dipole Moment |
| ID Code: | 25860 |
| Deposited On: | 04 Dec 2010 11:28 |
| Last Modified: | 05 Mar 2011 04:48 |
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