Journal article
Energy partitioning scheme based on self-consistent method for subsystems: populational space approach
K. Guminski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, Cracow 30-060, Poland.1
The refinement of the previously proposed energy partitioning scheme, self-consistent charge and configuration method for subsystems (Korchowiec and Uchimaru, J Chem Phys 2000, 112, 1623), is proposed. Our new realization takes rigorously into account all the interactions between subsystems and guarantees proper symmetry of the intermediate wavefunctions.
In addition, the scheme is supplemented with natural orbitals for chemical valence to trace the charge reorganization during polarization and charge transfer steps. The water dimer and ammonia borane are used to illustrate the proposed formalism.
| Language: | English |
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| Publisher: | Wiley Subscription Services, Inc., A Wiley Company |
| Year: | 2011 |
| Pages: | 1054-1064 |
| ISSN: | 1096987x and 01928651 |
| Types: | Journal article |
| DOI: | 10.1002/jcc.21685 |
