Rittby, Magnus ; Pal, Sourav ; Bartlett, Rodney J. (1989) Multireference coupled-cluster method: ionization potentials and excitation energies for ketene and diazomethane Journal of Chemical Physics, 90 (6). pp. 3214-3220. ISSN 0021-9606
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Official URL: http://link.aip.org/link/JCPSA6/v90/i6/p3214/s1
Related URL: http://dx.doi.org/10.1063/1.455873
Abstract
A linked, size-extensive multireference coupled-cluster method (MRCC) is presented, and has been used to calculate the ionization potentials and excitation energies of the interesting molecules ketene and diazomethane. Comparisons are made with experimental numbers and theoretical results from configuration-interaction (CI) studies. Good agreement is found between the MRCC results, CI calculations, and experiment.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 25912 |
| Deposited On: | 04 Dec 2010 11:02 |
| Last Modified: | 05 Mar 2011 06:36 |
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