I did PES scan for my reactant. When I calculate the frequency for the saddle point I got more than one imaginary frequencies. Do you thin it is still ok to do TS optimization even though I got more than one imaginary frequencies? I m using Gaussian 16.
With the help of a PES scan, you can usually get a quite useful starting geometry for TS optimization. Just start a TS optimization based on your generated guess structure. By adding the keyword 'noeigen' you should then be able to find a reliable structure for the transitional state with one imaginary frequency. Finally, I recommend to compute the IRC to verify the TS structure...the calculation should actually 'arrive' at your educt or product at the end of the reaction coordinate
thanks a lot. I am trying to opt TS with noiegentest key word. Is it same as the noeigen or do you think i need to redo it with noiegen keyword? Thank you
You can calmly keep your calculation running :) Good luck for your TS search
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