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Type: 
Journal
Description: 
We have performed a systematic and broad study of the performance of the ab initio OEP2-sc functional for spin-polarized systems, including the computation of ionization potentials and atomization and reaction energies of closed- and open-shell molecules. The results have revealed that, in line with other second-order methods, OEP2-sc can provide accurate results, being competitive to the orbital-optimized MP2 method. Moreover, the analysis of total and relative energies has shown that, unlike the case of double-hybrid functionals, this relatively good performance is not based on an error cancellation effect.We have performed a systematic and broad study of the performance of the ab initio OEP2-sc functional for spin-polarized systems, including the computation of ionization potentials and atomization and reaction energies of closed- and open-shell molecules. The results have revealed that, in line with other …
Publisher: 
AIP Publishing LLC
Publication date: 
7 Feb 2020
Authors: 

Szymon Śmiga, Volodymyr Marusiak, Ireneusz Grabowski, Eduardo Fabiano

Biblio References: 
Volume: 152 Issue: 5 Pages: 054109
Origin: 
The Journal of Chemical Physics