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
✦ LIBER ✦
The calculation of a rotational energy spectrum using the constrained Hartree-Fock approach
✍ Scribed by H.G. Miller; H.P. Schröder
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 404 KB
- Volume
- 368
- Category
- Article
- ISSN
- 0375-9474
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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