Pal, Sourav (1984) Use of a unitary wavefunction in the calculation of static electronic properties Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 66 (3-4). pp. 207-215. ISSN 1432-881X
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Official URL: http://www.springerlink.com/content/k713853tn835g2...
Related URL: http://dx.doi.org/10.1007/BF00549670
Abstract
A unitary coupled cluster method is advocated in this paper for the calculation of static properties. Corresponding to the perturbed Hamiltonian H(λ) including the relevant static property, a suitable unitary wavefunction is envisaged. It is shown that a specific nonvariational model of calculating various order static properties utilising this unitary ansatz results in simplifications compared to the previous Coupled Cluster Theories using only hole-particle excitation parameters formulated for this purpose.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer-Verlag. |
| Keywords: | Unitary Ansatz; Atoms and Molecules; Coupled Cluster Method; Static Electronic Properties |
| ID Code: | 25937 |
| Deposited On: | 04 Dec 2010 10:57 |
| Last Modified: | 04 Dec 2010 10:57 |
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