Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113, 267]

被引：367

作者：

Karton, A ^{[1
]}

Martin, JML ^{[1
]}

机构：

[1] Weizmann Inst Sci, Dept Organ Chem, IL-76100 Rehovot, Israel

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2006年 / 115卷 / 04期

关键词：

basis set convergence; Hartree-Fock limit; extrapolation formulas; correlation-consistent basis sets;

D O I：

10.1007/s00214-005-0028-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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,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.

引用

页码：330 / 333

页数：4

共 21 条

[1]

[Anonymous], 1986, J MOL STRUC-THEOCHEM, DOI [10.1016/0166-1280(86)80068-9, DOI 10.1016/0166-1280(86)80068-9]

[2] W3 theory:: Robust computational thermochemistry in the kJ/mol accuracy range [J].