The Beijing Density Functional (BDF) Program Package: Methodologies and Applications

作者：Wenjian Liu, Fan Wang, Lemin Li · 发表于：Journal of Theoretical and Computational Chemistry · 年份：2003 · DOI：10.1142/s0219633603000471 · 被引用次数：309 · 研究领域：Advanced Chemical Physics Studies、Inorganic Fluorides and Related Compounds、Molecular Spectroscopy and Structure

The Beijing Density Functional (BDF) program package is such a code that can perform nonrelativistic, one-, two-, and four-component relativistic density functional calculations on medium-sized molecular systems with various functionals in most compact and yet sufficient basis set expansions. The mergence of different approaches in a single code facilitates direct and systematic comparisons between different Hamiltonians, since they share all the same numerical and technical issues. In this account, the methodologies adopted in the code will be discussed in great detail and some applications of the code will be briefly presented.