Multi-configuration self-consistent-field (MCSCF) wavefunctions are often well approximated by valence-bond (VB) type functions the spatial part of which consists of a single product of non-orthogonal orbitals. On the other hand, density-functional theory (DFT) provides a means of approximately calc
✦ LIBER ✦
Shannon information entropies of molecules and functional groups in the self-consistent reaction field
✍ Scribed by Hồ, Minhhuy; Clark, B. James; Smith, Vedene H.; Weaver, Donald F.; Gatti, Carlo; Sagar, Robin P.; Esquivel, Rodolfo O.
- Book ID
- 121329778
- Publisher
- American Institute of Physics
- Year
- 2000
- Tongue
- English
- Weight
- 267 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.481366
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