I want to calculate the IRC of a bi-molecular reaction. The reactants are two beta-carboline type molecule and there occurs a proton transfer. Please inform the steps involved with sample input files.
Dear Suvendu,
Please follow the following steps:
1-Draw the two reactants in Arguslab program (free download).
2-Optimize both reactants by UFF, then by AM1 or PM3.
3-Write the input file with name.GJF
4-Run a single point calculation by AM1 or PM3
5-View the output file by Molden program (free download).
6-Assign the two atoms (one atom in each reactant) that are involved in the reaction; for example H6 in one reactant and O9 in the other reactant.
7-write the input file using Molden ....GJF
8-In the input file you will have a row with the distance between the two atoms involved in the reaction (for example H6-O9).
9-In this raw you should specify the number and value of the increment s (in Angstrom) in which the two atoms are approaching each other (see attached file, bold raw in the file).
10-Submit the job for optimization using DFT or other method in Gaussian.
11-The output will give you the energy profile with one maximum.
12-take the geometry of the maximum and reoptimize with the frequency keyword.
13.-If this geometry is the transition state it should have only one negative frequency.
14-View the output file using Molden.
Hoping this will be helpful,
Rafik
Thanks to all of you for your positive contribution. But my problem is still a problem. I am totally immature in this field. I only understand the steps described by dear Rafik Karaman. Please give the steps more easily and elaborately. Thanks again to all of you.
Dear Suvendu,
Do you have Arguslab and Molden program? If yes, do steps 1-6 and send me the input file you generate from Molden, then I will prepare the input file for IRC to be submitted to Guassian.
P.S. Send me the details of the reaction of concern.
Rafik
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