Molecular energy decompositions
Energy decomposition is a valuable tool for understanding the results of a quantum chemical calculation and connecting them with the genuine chemical concepts. We are summarizing here some of our results obtained in the last decade, and a new scheme is proposed which is capable to solve the problems...
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| Format: | Article |
| Language: | English |
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EDP Sciences
2012-10-01
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| Series: | EPJ Web of Conferences |
| Online Access: | http://dx.doi.org/10.1051/epjconf/20123402002 |