Developing WinXPRO: a software for determination of the multipole‐model‐based properties of crystals. (1st December 2014)

• Record Type: Journal Article
• Authors: Stash, Adam I.; Tsirelson, Vladimir G.
• Is Part Of: Journal of applied crystallography. Volume 47:Part 6(2014:Dec.)
• Page Start: 2086
• Page End: 2089
• Publication Date: 2014-12-01
• Subjects: Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576714021566
• Languages: English
• ISSNs: 0021-8898

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The new release of the computer program package <italic>WinXPRO v.3x</italic> for determination of the crystal properties from parameters of the multipole‐modeled experimental electron density and anharmonic atomic displacement coefficients is described. The set of properties is significantly extended by using the density functional and information theories. In addition, a built‐in multi‐functional viewer and programs to display the output data, including the mapping of the chosen functional bonding descriptors onto surfaces of the other properties, are included.</p> </abstract>