Optimal Gaussian-type orbital GTO basis sets of positron and electron in positron-molecule complexes are proposed by using the full variational treatment of Ε½ . molecular orbital FVMO method. The analytical expression for the energy gradient with respect to parameters of positronic and electronic GT
Pseudopotentials and localized molecular orbitals. Application to the methane molecule
β Scribed by J.C. Barthelat; Ph. Durand
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 432 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0009-2614
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