We propose a new method for determining the 01 parameter for USC in the multiple scattering Xa method based on molecular rather than atomic considerations. Such an CY value for lithium h.rs been obtained by requiring agreement between the calcul~tcd .rnd cxpcrimental values of the minimum in the Liz
A comparison of the LCAO-Xα method with the hartree—fock and multiple-scattering-Xα methods on carbon monoxide
✍ Scribed by John W. Mintmire; J.R. Sabin
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 811 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0301-0104
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