The suitability of the two most widely used strategies to compute semiempirical MEPs is examined. For this purpose, MEP minima, electrostatic charges, and dipoles for a large number of molecules were computed at the AM1, MNDO, and PM3 levels using both the NDDO strategy developed by Ferenczy, Reynol
✦ LIBER ✦
Reconciling ab initio and semiempirical approaches to lattice stabilities
✍ Scribed by Göran Grimvall
- Book ID
- 112008949
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1998
- Tongue
- English
- Weight
- 463 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0372-8323
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