期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5128933
关键词
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资金
- Polish National Science Center [2016/21/D/ST4/00903]
- CANALETTO Project [PPN/BIL/2018/2/00004, PO19MO06]
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. Published under license by AIP Publishing.
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