Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures

被引:101
作者
Rabuck, AD
Scuseria, GE
机构
[1] Rice Univ, Dept Chem, Houston, TX 77005 USA
[2] Rice Univ, Ctr Nanoscale Sci & Technol, Houston, TX 77005 USA
关键词
density functionals;
D O I
10.1007/s002140000163
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
The accuracy of predicted hydrogen binding energies and equilibrium structures for a benchmark set of molecules is compared for some recently developed density functionals, Becke's three parameter hybrid method with the Lee, Yang, and Parr (LYP) correlation functional: (B3LYP), Becke's half and half functional combined with the LYP correlation functional (BHLYP), Perdew, Burke and Ernzerhof functional (PBE), Van Voorhis, Scuseria exchange correlation functional (VSXC), the hybrid Perdew, Burke and Ernzerhof functional (PBE1PBE), and meta-generalized gradient approximation (meta-GGA). Overall. the hybrid functionals which contain a portion of Hartree-Fock exchange (B3LYP, BHLYP, and PBE1PBE) yield the most accurate results. The kinetic-energy-density-dependent functionals, VSXC and meta-GGA, are significantly less accurate.
引用
收藏
页码:439 / 444
页数:6
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