CRYSTAL:: a computational tool for the ab initio study of the electronic properties of crystals

被引：902

作者：

Dovesi, R

Orlando, R

Civalleri, B

Roetti, C

Saunders, VR

Zicovich-Wilson, CM

机构：

[1] Univ Turin, IFM, Dipartimento Chim, I-10125 Turin, Italy

[2] Univ Piemonte Orientale, Dept Sci & Adv Technol, I-15100 Alessandria, Italy

[3] Univ Autonoma Estado Morelos, Fac Ciencias, Cuernavaca 62210, Morelos, Mexico

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期

关键词：

ab initio study; CRYSTAL Computer code; electronic properties; Gaussian basis sets; computational crystallography;

D O I：

10.1524/zkri.220.5.571.65065

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

CRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations. CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography. The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].

引用

页码：571 / 573

页数：3