Document Detail


MedLine Citation:
PMID:  23233444     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
The issues raised in the comment by Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO $$_3$$, and La $$_2$$Ce $$_2$$O $$_7$$, using our previously presented method for calculating Hirshfeld-I charges in solids (Vanpoucke et al., J. Comput. Chem. doi: 10.1002/jcc.23088). It is shown that the use of pseudovalence charges is sufficient to retrieve the full all-electron Hirshfeld-I charges to good accuracy. Furthermore, we present timing results of different systems, containing up to over 200 atoms, underlining the relatively low cost for large systems. A number of theoretical issues are formulated, pointing out mainly that care must be taken when deriving new atoms in molecules methods based on "expectations" for atomic charges. © 2012 Wiley Periodicals, Inc.
Authors:
Danny E P Vanpoucke; Isabel Van Driessche; Patrick Bultinck
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Publication Detail:
Type:  LETTER     Date:  2012-12-12
Journal Detail:
Title:  Journal of computational chemistry     Volume:  -     ISSN:  1096-987X     ISO Abbreviation:  J Comput Chem     Publication Date:  2012 Dec 
Date Detail:
Created Date:  2012-12-12     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Copyright Information:
Copyright © 2012 Wiley Periodicals, Inc.
Affiliation:
SCRiPTS Group, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281-S3, Gent 9000, Belgium; Ghent Quantum Chemistry Group, Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281-S3, Gent 9000, Belgium. danny.vanpoucke@ugent.be.
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