XCrySDen - a new program for displaying crystalline structures and electron densities
XCrySDen - a new program for displaying crystalline structures and electron densities
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DOI：
10.1016/s1093-3263(99)00028-5
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发表时间：
1999-06-01
影响因子：
2.9
通讯作者：
Kokalj, A
中科院分区：
文献类型：
--
作者：
Kokalj, A
XCrySDen是一个分子和晶体结构可视化程序，但其主要功能是作为属性分析程序。它可以在大多数UNIX平台上运行，不需要任何特殊的硬件或软件要求。特别努力允许适当地显示3D等值面和2D等高线，这些等值线可叠加在晶体结构上，并可交互旋转和操纵。XCrySDen也是CRYSTAL95/98的图形用户界面(Saunders，V.R.，et al.CRYSTAL98-用户手册。都灵大学，都灵，意大利，1999)从头开始计划和WIEN97的可视化系统(Blaha，P.，等人)。电脑。太棒了。交警。1990、59、399)从头开始计划。文中给出了程序功能，并对算法作了简要说明。(C)2000年，爱思唯尔科学公司。
XCrySDen is a molecular and crystalline-structure visualization program, but its main function is as a property analyzer program. It can run on most UNIX platforms, without any special hardware or software requirements. Special efforts were made to allow for appropriate display of 3D isosurfaces and 2D contours, which can be superimposed on crystalline structure and interactively rotated and manipulated. XCrySDen is also a graphical user interface for the CRYSTAL95/98 (Saunders, V. R., et al. CRYSTAL98-User's Manual. University of Torino, Turin, Italy, 1999) ab initio program and a visualization system for the WIEN97 (Blaha, P., et al. Comput. Phys. Commun. 1990, 59, 399) ab initio program. In this article the program functions are presented with a short description of the algorithms. (C) 2000 by Elsevier Science Inc.