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Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method

✍ Scribed by Hui Li; Mark S. Gordon


Book ID
105885883
Publisher
Springer
Year
2006
Tongue
English
Weight
146 KB
Volume
115
Category
Article
ISSN
1432-2234

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Electrostatic energy in the effective fr
✍ Lyudmila V. Slipchenko; Mark S. Gordon πŸ“‚ Article πŸ“… 2006 πŸ› John Wiley and Sons 🌐 English βš– 673 KB

## Abstract Evaluation of the electrostatic energy within the effective fragment potential (EFP) method is presented. The performance of two variants of the distributed multipole analysis (DMA) together with two different models for estimating the charge penetration energies was studied using six h