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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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,014

Website

Re: **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02

You don't need to worry about that, it is commonly not harmful.

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,014

Website

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://www.shanxitv.org/soft/shermo