DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
Author:
Affiliation:
1. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany
2. Department Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, 55128 Mainz, Germany
Funder
Max-Planck-Gesellschaft
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
https://aip.scitation.org/doi/pdf/10.1063/5.0047125
Reference125 articles.
1. Localizability of dynamic electron correlation
2. Local configuration interaction: An efficient approach for larger molecules
3. Local Treatment of Electron Correlation
4. Local treatment of electron correlation in coupled cluster theory
5. Low-order scaling local electron correlation methods. I. Linear scaling local MP2
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