Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [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]
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DOI：
10.1007/s00214-005-0028-6
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发表时间：
2006-04-01
影响因子：
1.7
通讯作者：
Martin, JML
中科院分区：
文献类型：
--
作者：
Karton, A;Martin, JML
我们证明了詹森[（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，E-HF，E-L = E（HF，无穷大+）A（L+ 1）exp（-9 root L）形式的两点外推产生HF极限E-HF，E-无穷大，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。
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,E-L = E(HF,infinity+)A(L+ 1) exp(- 9 root L) yields HF limits E-HF,E-infinity 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.