Reply to 'comment on "extending hirshfeld‐I to bulk and periodic materials"'. Issue 5 (12th December 2012)

• Record Type: Journal Article
• Authors: P. Vanpoucke, Danny E.; Van Driessche, Isabel; Bultinck, Patrick
• Is Part Of: Journal of computational chemistry. Volume 34:Issue 5(2013)
• Page Start: 422
• Page End: 427
• Publication Date: 2012-12-12
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23193
• Languages: English
• ISSNs: 0192-8651

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>The issues raised in the comment by Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO <tex-math notation="tex"><![CDATA[$$_3$$]]></tex-math><inline-graphic xlink:href="ark:/27927/pgg1pd505h0" mimetype="image" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />, and La <tex-math notation="tex"><![CDATA[$$_2$$]]></tex-math><inline-graphic xlink:href="ark:/27927/pgg1pd505gf" mimetype="image" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />Ce <tex-math notation="tex"><![CDATA[$$_2$$]]></tex-math><inline-graphic xlink:href="ark:/27927/pgg1pd505fw" mimetype="image" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />O <tex-math notation="tex"><![CDATA[$$_7$$]]></tex-math><inline-graphic xlink:href="ark:/27927/pgg1pd505db" mimetype="image" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />, 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.</p> </abstract>