Hello Saikat,
For QST3, you need to provide your coordinate of your Reactant(s) first, then product (s) and then at the end input the coordinate of your TS Guess. You need to follow exactly the order as mentioned also the numbering of atoms must be same for all three geometries. A brief instruction can be found in Prof. Barroso's blog: https://joaquinbarroso.com/tag/qst3/
https://joaquinbarroso.com/2013/11/27/qst2-qst3/
Mr. Mandal,
Very frequently there is better to use ADMP or BOMD.
Hello Saikat,
For QST3, you need to provide your coordinate of your Reactant(s) first, then product (s) and then at the end input the coordinate of your TS Guess. You need to follow exactly the order as mentioned also the numbering of atoms must be same for all three geometries. A brief instruction can be found in Prof. Barroso's blog: https://joaquinbarroso.com/tag/qst3/
https://joaquinbarroso.com/2013/11/27/qst2-qst3/
Hello,
Using QST3 method, you can obtain the location where is the TS. To use this method, you have to input three structures (Reactants, TS, and Product or minimum). Then you can run the file to obtain the TS. Download this book (chapter 3,4)
http://blogs.cimav.edu.mx/daniel.glossman/data/files/Libros/Exploring%20Chemistry%20With%20Electronic%20Structure%20Methods.pdf
https://joaquinbarroso.com/2013/11/27/qst2-qst3/
http://gaussian.com/opt/
https://www.cup.uni-muenchen.de/ch/compchem/geom/stqn.html
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