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

Bako, I; Stirling, A; Seitsonen, A P; Mayer, I (2013). Extracting chemical information from plane wave calculations by a 3D fuzzy atoms' analysis. Chemical Physics Letters, 563:97-101.

## 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. (C) 2013 Elsevier B. V. All rights reserved.

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. (C) 2013 Elsevier B. V. All rights reserved.

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1 citation in Web of Science®
1 citation in Scopus®

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Item Type: Journal Article, refereed, original work 07 Faculty of Science > Department of Chemistry 540 Chemistry English 2013 15 Nov 2013 13:51 05 Apr 2016 17:03 Elsevier 0009-2614 https://doi.org/10.1016/j.cplett.2013.01.059 http://www.sciencedirect.com/science/article/pii/S0009261413001644
Permanent URL: https://doi.org/10.5167/uzh-81920