Exchange representations in Kohn-Sham NMR shielding calculations

被引：57

作者：

Teale, AM ^{[1
]}

Tozer, DJ ^{[1
]}

机构：

[1] Univ Durham, Dept Chem, Durham DH1 3LE, England

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 383卷 / 1-2期

关键词：

D O I：

10.1016/j.cplett.2003.10.138

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 treatment of orbital exchange in density functional theory (DFT) hybrid functionals is investigated in the context of NMR shielding constants. High-quality shieldings are obtained using the MKS approach with a ZMP exchange-correlation potential determined from the hybrid density. Comparable results are obtained using an appropriately-scaled ZMP exchange-only potential, together with the hybrid multiplicative component. Replacing the ZMP exchange potential in this scheme with the LHF potential of Della Sala and Gorling is less successful, highlighting a difference between ZMP and LHF exchange. Unlike ZMP, the LHF exchange potential already provides reasonable quality uncoupled shieldings. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：109 / 114

页数：6

共 35 条

[1] PROPERTIES OF SINGLE-TERM ATOMIC STATES CALCULATED IN A VARIATIONALLY OPTIMIZED-LOCAL-CENTRAL-POTENTIAL MODEL [J].