An atoms-in-a-molecule partitioning procedure, based on the minimization of the molecular grand potential, is presented. The fragments in the molecule are obtained from a set of integral operators that project the total density into its components, with the sum of the fragment densities equal to the
Transferability of Atomic Properties in Molecular Partitioning: A Comparison
β Scribed by Zhang, Yu; Wasserman, Adam
- Book ID
- 115545086
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 232 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1549-9618
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