Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction
Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction
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DOI：
10.1007/s002140050280
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发表时间：
1997-12
影响因子：
1.7
通讯作者：
L. Visscher
中科院分区：
文献类型：
--
作者：
L. Visscher
用一个简单的点电荷模型修正了分子四分量Dirac-Coulomb计算，该计算忽略了波函数小分量上的双电子积分。与全计算相比，计算的价态性质没有简并，而加速因子为3。
A simple point-charge model is used to correct molecular four-component Dirac-Coulomb calculations which neglect two-electron integrals over the small components of the wave function. The calculated valence properties show no degeneration relative to the full calculation, while a speed-up factor of 3 is obtained.