期刊
ZEITSCHRIFT FUR KRISTALLOGRAPHIE
卷 220, 期 5-6, 页码 571-573出版社
WALTER DE GRUYTER GMBH
DOI: 10.1524/zkri.220.5.571.65065
关键词
ab initio study; CRYSTAL Computer code; electronic properties; Gaussian basis sets; computational crystallography
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].
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