cathedralpkg
commented
1 year ago Dear Sthakris
The are several examples of how to calculate TST and VTST with Pilgrim in the manual. Notice that for reactions with barrier, the MEP (or IRC) should be calculated with Pilgrim and not directly Gaussian. If this is not the case, and you want to use your IRC calculated with Gaussian, you need to convert the path to the rst format of Pilgrim. Regarding barrierless reactions, Pilgrim cannot deal yet with them. We are working on a subroutine so it can apply VTST in the path is provided in such situations.
Best regards, CathedralPKG
El mar, 7 mar 2023 a las 7:24, sthakris @.***>) escribió:
Hi, I have installed the Pilgrim code. Looks like it is installed properly. I want to use the code to calculate the rate constant for reactions with barrier using canonical TST and for the barrierless reaction rate constant using VTST. I have the Gaussian output files which I want to use as input for Pilgrim. I am using Gaussian 16. I have the IRC forward and backward seperately in two files. Can you please provide the example case for such OR provide the instruction? Thank you!
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Hi, I have installed the Pilgrim code. Looks like it is installed properly. I want to use the code to calculate the rate constant for reactions with barrier using canonical TST and for the barrierless reaction rate constant using VTST.
I have the Gaussian output files which I want to use as input for Pilgrim. I am using Gaussian 16. I have the IRC forward and backward seperately in two files. Can you please provide the example case for such OR provide the instruction? Thank you!