On the accuracy of numerical Hartree–Fock energies
On the accuracy of numerical Hartree–Fock energies
复制标题
关于 Hartree-Fock 能量数值的准确性
DOI：
10.1007/s00214-004-0618-8
复制
发表时间：
2005
影响因子：
1.7
通讯作者：
F. Jensen
中科院分区：
文献类型：
--
作者：
F. Jensen
It is demonstrated that numerical Hartree–Fock (HF) energies reported in the literature in some cases have errors in the milliHartree range. The main cause of these errors is due to the use of too small a value for the ‘practical infinity’ parameter in the finite difference method for generating the results. By systematically investigating the convergence with respect to the computational parameters, HF energies accurate to at least 1 microHartree are generated for 42 diatomic systems containing first and second row elements, encompassing both cationic, neutral and anionic systems.
