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Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
An interaction energy decomposition analysis method based on the block-localized wavefunction (BLW-ED) approach is described. The first main feature of the BLW-ED method is that it combines concepts of valence bond and molecular orbital theories such that the intermediate and physically intuitive el...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3719994/ https://ncbi.nlm.nih.gov/pubmed/21369567 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c0cp02206c |
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