Extracting chemical information from plane wave calculations by a 3D 'fuzzy atoms' analysis

I. Bakó, A. Stirling, A. P. Seitsonen, I. Mayer

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Bond order and valence indices have been calculated by the method of the three-dimensional 'fuzzy atoms' analysis, using the numerical molecular orbitals obtained from plane wave DFT calculations, i.e., without introducing any external atom-centered functions. Weight functions of both Hirshfeld and Becke types have been applied. The results are rather close to the similar 'fuzzy atoms' ones obtained by using atom-centered basis sets and agree well with the chemical expectations, stressing the power of the genuine chemical concepts.

Original languageEnglish
Pages (from-to)97-101
Number of pages5
JournalChemical Physics Letters
Volume563
DOIs
Publication statusPublished - Mar 20 2013

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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