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An efficient rank detection procedure for modifying the ULV decomposition

✍ Scribed by Peter A. Yoon; Jesse L. Barlow

Book ID
110543780
Publisher
Springer Netherlands
Year
1998
Tongue
English
Weight
798 KB
Volume
38
Category
Article
ISSN
0006-3835

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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