The errors made when large chemical systems are replaced by small models are discussed: interrupted charge transfer, missing structure constraints, neglected long-range interactions. A combined quantum mechanics (QM)-interatomic potential function (Pot) approach is described. Characteristic features
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ChemInform Abstract: Combining Quantum Mechanics and Interatomic Potential Functions in ab initio Studies of Extended Systems
โ Scribed by Joachim Sauer; Marek Sierka
- Publisher
- John Wiley and Sons
- Year
- 2001
- Weight
- 26 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0931-7597
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