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Coupled-cluster, unitary coupled-cluster and MBPT(4) open-shell analytical gradient methods

✍ Scribed by John D. Watts; Gary W. Trucks; Rodney J. Bartlett

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 614 KB
Volume: 164
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85246-7

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✦ Synopsis

We report open-shell analytical gradient methods and results for the high-level many-body methods, full fourth-order MBPT, coupled-cluster doubles, and the recently proposed unitary coupled-cluster method. Examples include vibrational frequencies and dipole moments of 'B, CH,, 2B, NH2, and 'B, SiH, in polarized basis sets.

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