NMR chemical shift computations at second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals and Cholesky-decomposed two-electron integrals
Author:
Affiliation:
1. Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany
2. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, I-56124 Pisa, Italy
Funder
Deutsche Forschungsgemeinschaft
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0059633
Reference73 articles.
1. Calculation of NMR and EPR Parameters
2. Decisive electron correlation effects on computed boron-11 and carbon-13 NMR chemical shifts. Application of the GIAO-MP2 method to boranes and carbaboranes
3. Accurate Calculation of NMR Chemical Shifts
4. CCSD(T) calculation of NMR chemical shifts: consistency of calculated and measured 13C chemical shifts in the 1-cyclopropylcyclopropylidenemethyl cation
5. Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts
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