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
Unrestricted Hartree Fock perturbation theory
✍ Scribed by B. L. Burrows
- Publisher
- Springer
- Year
- 1973
- Tongue
- English
- Weight
- 545 KB
- Volume
- 28
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
## Abstract Upper and lower bounds for the second‐order energy in both coupled and uncoupled Hartree‐Fock perturbation theories are derived. Using these bounds inequalities are derived for the error in the geometric approximation.
## Abstract This paper is concerned with a new application of projected‐unrestricted Hartree–Fock theory, namely, the calculation of electronic spectra for symmetric molecules. The excited electronic state is represented by a single determinant whose unrestricted nature allows for orbital rearrange
## Abstract Different kinds of improved uncoupled Hartree–Fock methods are proposed for the calculation of second‐order perturbation energies. Using these methods inequalities are derived for the error of the uncoupled procedure with geometric approximation.