Adiabatic nuclear potential for large values of the coupling constant
✍ Scribed by M. Cini; S. Fubini
- Publisher
- Società Italiana di Fisica
- Year
- 1953
- Weight
- 360 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0029-6341
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## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor
The implementation of a recently proposed technique for evaluating matrix elements of the form <~I,j(r; R)I 0~I,l(r; R)/ ORa} r using analytic gradient techniques is described. The ~VK(r; R) are developed from state-averaged multiconfiguration self-consistent-field/configuration interaction (CI) wav