On the density matrices used in hartree-fock calculations
β Scribed by D. Ter Haar
- Publisher
- Elsevier Science
- Year
- 1960
- Weight
- 272 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0031-8914
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π SIMILAR VOLUMES
Proton hyperfine coupling constants for some planar and non-planar xanthyl radicals are calculated by the unrestricted Hnrtree-Fock method and compared with the e.'cper-imental data. Recentlv ESR data has become available rll for-a se&s of xanthyl -radicals (see fig. 1). 'L this paper we make a sys
## Spin density distributions in ethyl, isopropyl and t-butyl radicals have been obtained by employing the unrestricted Hartree-Fock procedures and using hyperconjugative and hyperconjugative-inductive models for the methyl group. The results are in quite good agreement with experiment.
It is lown that the idea of Dacre and Eider, concerning the reduction of the two-efectron integral file by using symmetry, can be used in rel.@istic Hartree+o&--Dirac cakxhtions without reformuiation. The integral cakxafation ten remain nearly unchanged,fience~the advantages of the method are fully
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 Ε½ . Ε½ . interaction energies at the HartreeαFock HF level. Numerical results for the HF and 2 Ε½ . H O systems in selected geometries are prese
Gaussian basis sets for atomic one-electron systems have been optimtzed by straight mmtmr~atron of the electronic ground-state eigenvalue of the finite basis set representation of the Dirac operator, using the "kinetic energy balance" procedure in conjunction with appropriate additional variational