An improved description of the molecular
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Uwe Koch; Ernst Egert
📂
Article
📅
1995
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John Wiley and Sons
🌐
English
⚖ 620 KB
Atomic multipole moments, calculated from ab initio wave functions, offer an attractive way toward an improvement of the description of electrostatic interactions in force-field programs. Accordingly, we have implemented the formulas for calculation of energies, forces, and torques resulting from th