Derivative Hartree—Fock theory to all orders
✍ Scribed by Clifford E. Dykstra; Paul G. Jasien
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 459 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
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
The selfconsistent field based theory of frequency-independent hyperpolarizabilities is adapted to the treatment of the corresponding frequency-dependent quantities. Explicit expressions are given ior the double and null frequency polarizations of a molecule in a long-estabiished oscilhrting electri
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
The second-order correlation correction to the coupled Hartree-Fock perturbed energies is defined as the f&.t nonvanishing contribution due to perturbation-dependent correlation potential. This correction in fact includes some of higberorder correlation diagrams which appear due to perturbation-indu