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Topic: gaussian TS calculation fails  (Read 748 times)

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Offline sou

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gaussian TS calculation fails
« on: November 21, 2023, 04:57:47 AM »
Hello. Sorry for asking this question in poor English.
I am a student studying organometallic chemistry. I am doing a TS calculation using gaussian16 to find a pathway for a catalytic reaction, but for some reason, it outputs a structure where the two molecules are far apart and not in a transition state.
Each molecule has been structure-optimized with optfreq, and the scan calculation of each molecule is used as the initial structure for the TS calculation.
I have done the same thing with the same keywords in the pre-reaction phase of the catalytic reaction, and it completes to TS without any problems.
What seems to be the problem?
I am currently trying to see if the "noeigentest" is not necessary. I used "noeigentest" in both failed and successful calculations, but I am not sure if "noeigentest" is appropriate for a calculation with 84 atoms.

Offline Corribus

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Re: gaussian TS calculation fails
« Reply #1 on: November 21, 2023, 10:46:26 AM »
You might consider instead posting this question on a Gaussian forum. I do not know of any people here who are knowledgeable in Gaussian. It has been 20 years since I did anything serious with it.
What men are poets who can speak of Jupiter if he were like a man, but if he is an immense spinning sphere of methane and ammonia must be silent?  - Richard P. Feynman

Offline rolnor

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Re: gaussian TS calculation fails
« Reply #2 on: November 24, 2023, 03:25:00 PM »

Yeah me to, I have worked a little with Gaussian but this is a extremely specifik question so... I am sure you can find a forum for that software

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