Journal
MOLECULAR PHYSICS
Volume 108, Issue 3-4, Pages 477-485Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970903580133
Keywords
GIAOs; NMR chemical shifts; density fitting; Hartree-Fock
Funding
- German National Academic Foundation
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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.
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