✦ LIBER ✦
An efficient procedure for decomposition of the SCF interaction energy into components with reduced basis set dependence
✍ Scribed by W.Andrzej Sokalski; Szczepan Roszak; Krzysztof Pecul
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 567 KB
- Volume
- 153
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
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 perturbation results and avoiding artificial attractive values appearing in other procedures of this kind.