Theab initiodensity functional theory applied for spin-polarized calculations
| Autor: | Ireneusz Grabowski, Eduardo Fabiano, Szymon Śmiga, Volodymyr Marusiak |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Physics
Chemical substance 010304 chemical physics Computation Ab initio General Physics and Astronomy 010402 general chemistry 01 natural sciences Molecular physics 0104 chemical sciences Ionization 0103 physical sciences Physics::Atomic and Molecular Clusters Molecule Density functional theory Physical and Theoretical Chemistry Line (formation) Spin-½ |
| Zdroj: | The Journal of Chemical Physics. 152:054109 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.5128933 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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