Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 2, Issue 2, Pages 257-272Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633603000471
Keywords
relativistic effects; DFT; spin polarization; DKS; SEAX; ZORA; BDF
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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.
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