Shamasundar, K. R. ; Asokan, Subashini ; Pal, Sourav (2004) A constrained variational approach for energy derivatives in Fock-space multireference coupled-cluster theory Journal of Chemical Physics, 120 (14). pp. 6381-6398. ISSN 0021-9606
Full text not available from this repository.
Official URL: http://link.aip.org/link/JCPSA6/v120/i14/p6381/s1
Related URL: http://dx.doi.org/10.1063/1.1652436
Abstract
In this paper, we present a formulation based on constrained variational approach to enable efficient computation of energy derivatives using Fock-space multireference coupled-cluster theory. Adopting conventional normal ordered exponential with Bloch projection approach, we present a method of deriving equations when general incomplete model spaces are used. Essential simplifications arise when effective Hamiltonian definition becomes explicit as in the case of complete model spaces or some special quasicomplete model spaces. We apply the method to derive explicit generic expressions upto third-order energy derivatives for [0,1], [1,0], and [1,1] Fock-space sectors. Specific diagrammatic expressions for zeroth-order Lagrange multiplier equations for [0,1], [1,0], and [1,1] sectors are presented.
Item Type: | Article |
---|---|
Source: | Copyright of this article belongs to American Institute of Physics. |
ID Code: | 25890 |
Deposited On: | 04 Dec 2010 11:24 |
Last Modified: | 05 Mar 2011 05:21 |
Repository Staff Only: item control page