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Parallel implementation of Hartree–Fock and density functional theory analytical second derivatives

✍ Scribed by Baker *, Jon; Wolinski, Krzysztof; Malagoli, Massimo; Pulay, Peter

Book ID
127346457
Publisher
Taylor and Francis Group
Year
2004
Tongue
English
Weight
160 KB
Volume
102
Category
Article
ISSN
0026-8976

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Analytic evaluation of second derivative
Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions
✍ John F. Stanton; Jürgen Gauss; Rodney J. Bartlett 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 352 KB

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 vib