✦ LIBER ✦
Valence-specific open-shell coupled-cluster approach using a common vacuum. An application to doublet electronic states
✍ Scribed by Debashis Mukherjee; Andréi Zaitsevskii
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 431 KB
- Volume
- 233
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We propose a simple valence-specific formulation of open-shell coupled-cluster theory using a single-exponential Ans~itz for the wave operator. Formally resembling the well-known Fock space coupled-cluster approach, our method is easy to implement and free from spin contamination, but avoids the necessity to generate the cluster amplitudes hierarchically, starting from the zero-valence problem. Illustrative applications to the low-lying doublet electronic states of the F atom and the OH molecule are reported.