On the derivation of necessary conditions on Hartree-Fock orbitals
✍ Scribed by J.P. Dahl; H. Johansen; D.R. Truax; T. Ziegler
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 342 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
Curve crossing in a simple two-electron two-orbital model is considered. It is shown that the spin density wave (SDIi? solution has the correct crossing points and is closest to the exact solution of ali single determinants.
is shown. by comparison with experiment, that the use of explicit angular momentum coupling in Hartree-Fock solutions for rare-earth ions can lead to inaccurate 4f radial wave-functions beCaUSe of the neglect of intershell correlation effects.
Ab initio Hartree᎐Fock crystal-orbital calculations of dimorph ## Ž . tetramethyltetraselenafulvalene᎐tetracyanoquinodimethane TMTSF᎐TCNQ and Ž . dibenzotetrathiafulvalene᎐tetracyanoquinodimethane DBTTF᎐TCNQ , both as red and black crystals, were carried out. The crystal structures of the red and