@db infotech, how did you understand that the catalyst will go through those steps like protonation, reduction or oxidation etc, please? interesting topic...
Hello sir, I need to calculate the formation energy of a structure. usually, papers show the calculation in VASP but I have only the Gaussian package. when I optimise the structure using Gaussian, and calculate the formation energy, will it be correct? Gaussian we don't have any periodic unit cell, but in papers, it showed periodic boundary conditions.
there are two type calculation researcher will do with periodic and non-periodic systems, If you are using Cluster model (non periodic) of graphene based SACs (M-N4-C), you can calculate the formation energy with gaussian energy, like vasp calculation. If you are using homogeneous catalysts just you can calculate metal binding energy with ligand. Thank you SB
hello sir, in several articles, the PBE PBE0 M06.... functionals is used, but I cannot find this functional in Gaussian. How can I find this functional? Is there a method in Gaussian or do they have to use another software ??
This answer from chemistry.stackexchange.com Actually, that notation (which is common mostly in Gaussian) implies that you are specifying both the exchange and the correlation part of the functional. It assumes that you write the functional as exchangecorrelation altogether, i.e. PBEPBE uses PBE exchange and PBE correlation. Following the same schemes, PBE1PBE (popular because of Gaussian, but it actually makes sense too) stands for "1 parameter hybrid" using PBE exchange and PBE correlation (it is the same as PBE0, as originally defined by Adamo and Barone). B3PW91, the first 3-parameter hybrid proposed by Becke stands for "3-parameter hybrid" using B88 exchange and PW91 correlation. Many other functionals are defined using this scheme. I hope this helps following readers! chemistry.stackexchange.com/questions/79088/pbe-vs-pbepbe-functional
Similar to vasp calculation: ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-e6ff5HE6wOw.htmlsi=ZNGi0TZdJmrNjfch ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-9x_otN7KMBk.htmlsi=jU4Mg_Xa8JsOKgPI ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-_Wi5lDbUOko.htmlsi=jC-XuXLNoLJmOitl You can watch these videos Thank you SB
