August 14, 2020, 12:51:21 AM
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Topic: A problem occurs during QST2 calculation-Any solution available?  (Read 237 times)

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Offline adhikary

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Dear Scholars,

I am working in a Gaussian 09 in Linux operating system. I am using Santos-5. I am trying to find the TS-structure using QST2 protocol. The reactant and Product structures were fully optimized. The order of the atoms in reactant and product structures were same. After submitting the job almost immediately I received an error message as follows:

Old curvilinear step not converged, using linear step:
 SCX= 3.31D+01 DXMaxT= 2.16-318 SCLim= 0.00D+00 Fact= 0.00D+00
 RedCar/ORedCr failed for GTrans.
 Error termination via Lnk1e in /home/adhikary/g09/l101.exe

For better understanding, the part of input and output is given here as an attachment. I am expecting your kind suggestions and help.

With kind regards,

Keshab K. Adhikary
Keshab K. Adhikary
Center for Environment and Energy Research
Ghent University Global Campus
Yeonsu-Gu, Incheon; S. Korea

Offline wildfyr

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Re: A problem occurs during QST2 calculation-Any solution available?
« Reply #1 on: June 24, 2020, 09:52:08 AM »
I think our computational expertise is actually a bit low here, for something this advanced I would suggest posting on https://www.reddit.com/r/Chempros/

Offline Corribus

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Re: A problem occurs during QST2 calculation-Any solution available?
« Reply #2 on: June 24, 2020, 10:01:43 AM »
Also, as a general rule, I'd avoid displaying your email address as you do at the end of your post. It's a great way to attract a lot of spam.
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 wildfyr

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Re: A problem occurs during QST2 calculation-Any solution available?
« Reply #3 on: June 24, 2020, 01:25:57 PM »
Good catch Corribus. I have manually changed his forum signature to not include his email. Only cached versions of this site should have it now.

Offline adhikary

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Re: A problem occurs during QST2 calculation-Any solution available?
« Reply #4 on: June 24, 2020, 09:20:43 PM »
@wildfyr,
I think our computational expertise is actually a bit low here, for something this advanced I would suggest posting on https://www.reddit.com/r/Chempros/

Thank you for concern and comments. I think, a 'Computational Chemistry' as a sub branch should be added in this forum. Please think on it. Of course, I shall gratefully accept your proposal to repost the problem in 'reddit.com'. Thanks a lot.

Keshab K. Adhikary
Keshab K. Adhikary
Center for Environment and Energy Research
Ghent University Global Campus
Yeonsu-Gu, Incheon; S. Korea

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