A many-body perturbation theory based on the partitioning of the dimer Hamiltonian, formulated in an orthogonalized basis set, is used for the calculation of Ž . Ž . interaction energies at the Hartree᎐Fock HF level. Numerical results for the HF and 2 Ž . H O systems in selected geometries are prese
Perturbation calculation of the interaction energy using orthogonalized orbitals
✍ Scribed by Viliam Laurinc; Vladimír Lukeś; Stanislav Biskupič
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 316 KB
- Volume
- 99
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
## Abstract Energy difference formulas for isoelectronic processes are derived using a perturbation series. The perturbed Hamiltonian is written as a function of a perturbation parameter that changes linearly from zero to one between the limits of the isoelectronic process. The perturbation series
## Abstract An advantage of modified virtual orbitals of Hartree–Fock method is discussed in the calculation of the second‐order perturbation energy. All the modified virtual orbitals can be fitted for the intermediate virtual states in the perturbation expansion, only if the molecular orbitals are
## Abstract We have applied the __ab initio__ formulation of the perturbative configuration interaction using localized orbitals (PCILO) method up to third order to calculate intermolecular and intramolecular interaction energies going beyond the __ab initio__ Hartree–Fock calculation. For the rota