Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals

Stefan Loibl, Frederick R. Manby, Martin Schuetz*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

20 Citations (Scopus)

Abstract

An efficient program for calculating nuclear magnetic shielding tensors at the level of density fitted Hartree-Fock theory is presented. London atomic orbitals are used as AO basis functions, while ordinary Gaussians are employed as auxiliary fitting functions for the density fitting. The errors due to density fitting turn out to be very small. Accuracy and efficiency of the program are demonstrated in calculations on several test molecules.

Original languageEnglish
Pages (from-to)477-485
Number of pages9
JournalMolecular Physics
Volume108
Issue number3-4
DOIs
Publication statusPublished - 2010

Keywords

  • density fitting
  • AUXILIARY BASIS-SETS
  • ANALYTIC 2ND DERIVATIVES
  • FITTING APPROXIMATIONS
  • Hartree-Fock
  • ELECTRON CORRELATION METHODS
  • MAGNETIC-PROPERTIES
  • IMPLEMENTATION
  • PLESSET PERTURBATION-THEORY
  • GIAOs
  • NMR chemical shifts
  • AB-INITIO
  • LAPLACE TRANSFORM
  • COUPLED-CLUSTER

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