Calculation of nuclear magnetic resonance shielding constants using potential-based methods

Journal Article

We present the calculation of nuclear magnetic resonance shielding constants using a range of different methods. In particular we examine two new methods proposed by Yang and Wu which are based on the Kohn-Sham potential. The first is a method which reproduces an accurate input density (WY) and the second is an implementation of the optimised effective potential method. We find that these methods give results which are very similar to each other and when the methods are applied to a hybrid functional (e.g. B3LYP) we obtain good agreement with experiment. © 2004 Elsevier B.V. All rights reserved.

Full Text

Duke Authors

Cited Authors

  • Cohen, AJ; Wu, Q; Yang, W

Published Date

  • November 21, 2004

Published In

Volume / Issue

  • 399 / 1-3

Start / End Page

  • 84 - 88

International Standard Serial Number (ISSN)

  • 0009-2614

Digital Object Identifier (DOI)

  • 10.1016/j.cplett.2004.09.112

Citation Source

  • Scopus