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Computation of ionization potentials using the unitary group based open-shell coupled-cluster theory

✍ Scribed by Xiangzhu Li; Josef Paldus

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 766 KB
Volume: 231
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01227-x

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✦ Synopsis

The unitary group based open-shell state specific (SS) coupled-cluster (CC) theory is used to compute energies and ionization potentials for several electronic states of methylene, using a double-zeta plus polarization basis set model. The results are compared with the exact full configuration interaction (FCI) solutions as well as with various limited CI results. It is found that the open-shell SS CC theory yields similar results to those obtained by CI involving up to and including triple excitations. The error in calculated ionization potentials never exceeds half an electron volt.

📜 SIMILAR VOLUMES

Unitary-group-based open-shell coupled-c

Unitary-group-based open-shell coupled-cluster method with corrections for connected triexcited clusters. I. Theory

✍ Xiangzhu Li; Josef Paldus 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 194 KB

Unitary-group-based perturbation theory for both low and high spin open-shell systems is employed to obtain perturbative corrections for the contribution of Ž . the connected triexcited clusters as well as of pseudo-doubles three-body doubles , within the framework of the unitary-group-based coupled