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#1 2024-09-13 12:19:37
- MUDIT JAIN
- Member
- Registered: 2024-06-03
- Posts: 19
Coordinates get reoriented in ETS-NOCV analysis
Respected Prof. Tian Lu,
First of all congratulations!! to you for your new publication in JCP. It contains a wealth of information and surely I will try to read it thoroughly.
Coming back to my query, Sir, recently I have been trying to perform ETS-NOCV analysis in Multiwfn but the coordinates get reoriented despite using "Nosymm" keyword during single point calculations. Does it has something to do with the formchk utility of Gaussian, which might have made some changes during the conversion of .chk file to .fchk ? Please help me in this issue. Thank you.
With regards
Mudit Jain
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#2 2024-09-13 12:21:24
Re: Coordinates get reoriented in ETS-NOCV analysis
Dear Mudit Jain
I think you didn't use nosymm properly. If nosymm has been used, there is no reason that Gaussian will automatically reorientate the system compared to geometry in the input file. Please double check. There is no any other thing to do.
Best,
Tian
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#3 2024-09-14 12:10:16
- MUDIT JAIN
- Member
- Registered: 2024-06-03
- Posts: 19
Re: Coordinates get reoriented in ETS-NOCV analysis
Thank you so much for kind reply. I will try to run the calculation again.
With regards
Mudit
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