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Counterpoise corrections to the components of bimolecular energy interactions: An examination of three methods of decomposition

✍ Scribed by Rosanna Bonaccorsi; Roberto Cammi; Jacopo Tomasi

Book ID
104581709
Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
271 KB
Volume
29
Category
Article
ISSN
0020-7608

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An efficient procedure for decomposition
An efficient procedure for decomposition of the SCF interaction energy into components with reduced basis set dependence
✍ W.Andrzej Sokalski; Szczepan Roszak; Krzysztof Pecul πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 567 KB

Counterpoise-corrected SCF interaction energies have been efficiently partitioned into electrostatic, exchange and delocalization components using the dimer basis set. The basis set dependence of the exchange term in He,, (LiH), and Li+...H,O has been considerably reduced, matching exchange perturba