Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Germany.
J Comput Chem. 2012 Mar 15;33(7):810-6. doi: 10.1002/jcc.22901. Epub 2012 Jan 7.
A two-component extension of the seminumerical procedure for the calculation of the Hartree-Fock (HF) exchange matrix recently presented by Neese et al. (Chem Phys 2009, 356, 98) was implemented into the program system TURBOMOLE. It is demonstrated that this allows for efficient self-consistent treatment of spin-orbit coupling at HF and hybrid density functional theory level. One-component HF calculations were performed to study the accuracy of integration grids and the exploitation of the molecular point group symmetry. The efficiency was tested, and for one-component calculations compared to the implementation realized by Neese. It was further demonstrated that local hybrid density functionals can be evaluated with this technique. The "prototype" of this class of functionals, Lh-BLYP, was applied to an organic molecule with more than 150 atoms.
内斯等人最近提出的计算哈特ree-fock（hf）交换矩阵的半数值方法的两分量扩展被实现到 turbomole 程序系统中。结果表明，这使得在 hf 和混合密度泛函理论水平上有效地进行自旋轨道耦合的自洽处理成为可能。进行了单组分 HF 计算，以研究积分网格的准确性和分子点群对称性的利用。测试了效率，并与内斯实现的实现进行了比较。进一步表明，这种技术可以评估局部混合密度泛函。该类泛函的“原型”lh-blyp 被应用于一个含有 150 多个原子的有机分子。
