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Developing WinXPRO : a software for determination of the multipole‐model‐based properties of crystals
Author(s) -
Stash Adam I.,
Tsirelson Vladimir G.
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576714021566
Subject(s) - multipole expansion , anharmonicity , displacement (psychology) , set (abstract data type) , density functional theory , electron density , software , computational physics , crystal (programming language) , computer science , electron , physics , crystallography , materials science , molecular physics , chemistry , computational chemistry , condensed matter physics , quantum mechanics , programming language , psychology , psychotherapist
The new release of the computer program package WinXPRO v.3x 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.