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Atomic decomposition of identity: General formalism for population analysis and energy decomposition |
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| Authors: | I Mayer A Hamza |
| Abstract: | The concept of “atomic resolution of identity” has been introduced, leading to a very simple general formalism for generating different decomposition schemes of molecular quantities. Thus, different population analysis and energy partitioning schemes can be treated as special cases of a common framework. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 |
| Keywords: | atomic decomposition of identity population analysis atomic operator atomic populations energy decomposition energy components |