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Third-order many-body perturbation theory for intermolecular interactions. I. Hartree–Fock level

✍ Scribed by Péter R. Surján; C. Pérez Del Valle; Luis Lain

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
190 KB
Volume
64
Category
Article
ISSN
0020-7608

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✦ Synopsis

A zero-order wave function of a dimer is defined as the antisymmetrized product of monomer Hartree᎐Fock wave functions. A symmetry-adapted many-body perturbation theory is developed up to the third order to obtain interaction energies at the Hartree᎐Fock level. Correlation effects are accounted for at the second order. The theory is based on second quantization to ensure full symmetry forcing. Intermolecular overlap effects are handled by the biorthogonal formulation. Test calculations on dimers of He, H , HF, and water show that the third-order results are very accurate. No ''instability'' due to the use of biorthogonal orbitals was observed.

📜 SIMILAR VOLUMES

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