Pal, Sourav ; Rittby, Magnus ; Bartlett, Rodney J. ; Sinha, Dhiman ; Mukherjee, Debashis (1987) Multireference coupled-cluster methods using an incomplete model space: application to ionization potentials and excitation energies of formaldehyde Chemical Physics Letters, 137 (3). pp. 273-278. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(87)80218-X
Abstract
A recent fully linked multireference coupled-cluster method using an incomplete model space is applied to the direct calculation of the difference energies of formaldehyde. For the calculation of excitation energies (EE) use is made of a reference space composed of particle-hole excited configurations built from a set of active orbitals. Ionization potentials are obtained from a model space of singly ionized configurations. Results are compared with experiment and previous calculations.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 21789 |
| Deposited On: | 22 Nov 2010 10:32 |
| Last Modified: | 05 Mar 2011 13:01 |
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