Energy Partitioning Scheme Based on Self-Consistent Method for Subsystems: Populational Space Approach

Piotr de Silva, Jacek Korchowiec

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
JournalJournal of Computational Chemistry
Volume32
Issue number6
Pages (from-to)1054-1064
Number of pages11
ISSN0192-8651
DOIs
Publication statusPublished - 2011
Externally publishedYes

Keywords

  • Molecular interactions
  • Energy partitioning schemes
  • Population space analysis
  • Projected Fock operator approach
  • Self-consistent method of subsystems

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