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#1 2025-05-19 08:37:24
- Driss
- Member
- Registered: 2024-07-26
- Posts: 3
**** Warning!!: The largest alpha MO coefficient is 0.10035696D+02
Dear Tian,
I would like to perform a frequency calculation for a molecule that has already been optimized, using Gaussian.
The keywords I used are:
#p freq mpw1pw91/6-31g(d) scrf=(iefpcm, solvent=dichloromethane)
However, the calculation gives me this error.
What should I do?
Thank you in advance
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#3 2025-05-19 18:31:01
- Driss
- Member
- Registered: 2024-07-26
- Posts: 3
Re: **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02
Dear Tian,
But I need the frequency values and the thermodynamic quantities G and H, although they are not displayed in the output.
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#4 2025-05-19 22:33:07
Re: **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02
Dear Tian,
But I need the frequency values and the thermodynamic quantities G and H, although they are not displayed in the output.
They are irrelevant to the warning.
Without full output file, I cannot answer the actual reason.
By the way, using Shermo to calculate thermodynamic quantities based on Gaussian output file of "freq" task is more recommended, see http://sobereva.com/soft/shermo
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