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WinXPRO : a program for calculating crystal and molecular properties using multipole parameters of the electron density
Author(s) -
Stash Adam,
Tsirelson Vladimir
Publication year - 2002
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/s0021889802003230
Subject(s) - multipole expansion , electron density , crystal (programming language) , electron , electric field , function (biology) , computer program , field (mathematics) , physics , atomic physics , graphics , computational physics , computational science , computer science , computer graphics (images) , quantum mechanics , mathematics , operating system , evolutionary biology , pure mathematics , biology , programming language
The computer program WinXPRO enables the calculation of crystal and molecular properties using the multipole parameters of the electron density. The list of properties includes the electron density and its topological and electric field characteristics, the local kinetic and potential energies, the electron localization function, and the effective crystal potential. WinXPRO works under the Windows operating system and can utilize any existing graphics program to display output.