A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities
Author:
Affiliation:
1. Departament de Química and Institut de Química Computacional i Catàlisi (IQCC)
2. Universitat de Girona
3. Girona
4. Spain
5. Donostia International Physics Center (DIPC)
6. 20018 Donostia
7. Ikerbasque
8. Basque Foundation for Science
Abstract
Among the nine functionals benchmarked, the most accurate γ are obtained by Tα-LC-BLYP, reducing about half the errors of LC-BLYP.
Funder
Eusko Jaurlaritza
Generalitat de Catalunya
Ministerio de Ciencia e Innovación
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01291B
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