评论：“从有限基组计算中估计Hartree-Fock极限”[Jensen F（2005）Theor Chem Acc 113：267]
Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
摘要：
我们证明了Jensen [（2005）：Theor Chem Acc 113：267]提出的外推法的微小修改结合相关性一致的基组产生了非常可靠的Hartree-Fock极限估计。具体地，形式为$E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$的两点外推产生HF极限$E_{HF,\infty}$，其中使用aug-cc-pVQZ和aug-cc-pV 5 Z基组的RMS误差为0.1毫哈特里，并且使用aug-cc-pV 5 Z和aug-cc-pV 6 Z基组的RMS误差为0.01毫哈特里。
英文摘要：
We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjunction with correlation consistent basis sets. Specifically, a two-point extrapolation of the form $E_{HF,L}=E_{HF,\infty}+A(L+1)\exp(-9\sqrt{L})$ yields HF limits $E_{HF,\infty}$ with an RMS error of 0.1 millihartree using aug-cc-pVQZ and aug-cc-pV5Z basis sets, and of 0.01 millihartree using aug-cc-pV5Z and aug-cc-pV6Z basis sets.
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