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Application of SCF-perturbation theory to hydrogen bonding in water dimers

✍ Scribed by Reiner Sustmann; Fritz Vahrenholt


Publisher
Springer
Year
1973
Tongue
English
Weight
328 KB
Volume
29
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Frozen fragment reduced variational spac
✍ Walter J. Stevens; William H. Fink πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 771 KB

A reduced variational space method is presented for analyzing hydrogen bonding interactions in terms of Coulomb and exchange, polarizability, and charge-transfer components. The method relies on the use of SCF optimized monomer orbitals in dimer calculations in which the wavefunction of one monomer