Timeline for DFT vs. MP2 for stacked dimer
Current License: CC BY-SA 4.0
5 events
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| Jul 29, 2019 at 19:54 | comment | added | PAEP | I came accross this reference that is complementary to @Martin-マーチン response and you may find helpful: [Lars Goerigk and Nisha Mehta, A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User, Australian Journal of Chemistry, 2019.] (doi.org/10.1071/CH19023 | |
| Jul 18, 2019 at 14:55 | comment | added | Martin - マーチン♦ | @PracticalChemist In those cases it is doubtful to expect a 'better' description of the molecular structure. I don't really understand, why they optimise the monomer structures individually just to place them into a fixed position (from x-ray iirc); I'd assume similar results could have been achieved with single point on x-ray. However, since there are methods available that cover non-covalent interactions, I'd assume the overall description, also in terms of TDDFT or excited states would be better. However, I'm not really an expert on this; more recent literature is more helpful, I guess. | |
| Jul 18, 2019 at 14:32 | vote | accept | PracticalChemist | ||
| Jul 10, 2019 at 14:28 | comment | added | PracticalChemist | Thank your for the detailed answer, Martin! When you say the results should be checked for consistency, do you mean that the geometries should be reoptimized at different levels of theory (e.g. SCS-MP2 or a double hybrid like B2PLYP with D3(BJ) correction, etc.) before evaluating the excited state behavior with different methods? As far as I understood the methods description in the papers, the author's first optimized the monomers individually and then placed them in the dimers in a fixed orientation. Could an improvement of the geometry really be expected in this case? | |
| Jul 9, 2019 at 14:49 | history | answered | Martin - マーチン♦ | CC BY-SA 4.0 |