Near-stability of the transition energies calculated from the “intermediate” hartree-fock operator
✍ Scribed by J.P. Malrieu
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 411 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
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
The electric field gradient tensor at the hydrogen nucleus in water has been calcuhted in an SCF calculation with local nesr-Hartree-Fock qutity using asymmetric b&s sets. The results are in excellent agreement with results obtained by Davidson and Feller with a basis set of uniform near-Hartree-Foc
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Roothaan Hattree-Fock SCF uiculations for pointson the F-+ CHsF and CN-f CH3F minimum potential energy surfaces are report&. Considerable owe has been taken in the choice of basis sets used to desat%e these systems, \_. '. basis set {of above double zeta quality) was used for \* Our currett proglam