Timeline for Is it rigorous enough to change a DFT functional after geometry optimization to calculate excited state properties?
Current License: CC BY-SA 4.0
6 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Dec 16, 2020 at 20:16 | vote | accept | aerospace | ||
| Dec 16, 2020 at 20:15 | comment | added | aerospace | @Martin-マーチン, thank you for the recommendations! | |
| Dec 16, 2020 at 18:36 | comment | added | Martin - マーチン♦ | Excellent points! I'd like to add that in most cases, you should probably do a calibration of different functionals, see here. You might also find this question on Matter Modeling SE helpful. @aerospace | |
| Dec 16, 2020 at 18:04 | comment | added | Raphaël | Yes, you can use the SCF energy of a different DFT functional as well | |
| Dec 16, 2020 at 14:58 | comment | added | aerospace | Thank you very much for the comprehensive answer. Yes, I am actually doing calculations for a large organometallic complex, however, I am planning to still to use the DFT method for calculations and just to change functional of it for energy calculations (and the same was done in the articles). Does the following still apply? | |
| Dec 16, 2020 at 14:40 | history | answered | Raphaël | CC BY-SA 4.0 |