✦ LIBER ✦

Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions

✍ Scribed by John F. Stanton; Jürgen Gauss; Rodney J. Bartlett

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 352 KB
Volume: 195
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)86135-5

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✦ Synopsis

Explicit spin-orbital equations are presented for the second derivative of the second-order many-body perturbation theory energy based on unrestricted Hartree-Fock reference functions, and their implementation is briefly discussed. Results are reported for the electric polarizabilities, harmonic vibrational frequencies and infrared intensities of the 3B~ state of CF2.

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