Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels-Reference-Cited by-同舟云学术

Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels

Published:2014-01-23 Issue:2 Volume:10 Page:572-578
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Flaig Denis¹²,Maurer Marina¹²,Hanni Matti¹²,Braunger Katharina¹²,Kick Leonhard¹²,Thubauville Matthias¹²,Ochsenfeld Christian¹²

Affiliation:

1. Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 Munich, Germany

2. Center for Integrated Protein Science (CIPSM) at the Department of Chemistry, University of Munich (LMU), Butenandtstr. 5-13, D-81377 Munich, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct400780f

Reference75 articles.

1. Gauss, J.InModern Methods and Algorithms of Quantum Chemistry;Grotendorst, J., Ed.John von Neumann Institute for Computing:Julich, 2000; Vol.3, pp541–592.

2. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

3. Linear-scaling self-consistent field methods for large molecules

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