<![CDATA[Multiwfn forum / **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=1662 Mon, 19 May 2025 22:33:07 +0000 FluxBB <![CDATA[Re: **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=5090#p5090 Driss wrote:

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

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Mon, 19 May 2025 22:33:07 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=5090#p5090
<![CDATA[Re: **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=5089#p5089 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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Mon, 19 May 2025 18:31:01 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=5089#p5089
<![CDATA[Re: **** Warning!!: The largest alpha MO coefficient is 0.10035696D+02]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=5088#p5088 You don't need to worry about that, it is commonly not harmful.

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Mon, 19 May 2025 15:16:56 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=5088#p5088
<![CDATA[**** Warning!!: The largest alpha MO coefficient is 0.10035696D+02]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=5087#p5087 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

error.png

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Mon, 19 May 2025 08:37:24 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=5087#p5087
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