On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants
Author:
Affiliation:
1. Department of Physics, University of Northeastern - CONICET, Av. Libertad 5500, Corrientes W3404AAS, Argentina
2. Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Funder
Danish Center for Scientific Computing
University of Northeastern
Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4937572
Reference93 articles.
1. Analyzing and Interpreting NMR Spin–Spin Coupling Constants Using Molecular Orbital Calculations
2. Molecular Electromagnetism
3. Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator
4. A polarization propagator analysis of through-space spin-spin coupling constants:19F-19F couplings
5. The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings
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