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#1 Re: Multiwfn and wavefunction analysis » Generate electrostatic potential grid cube based on atomic charges » 2018-10-06 09:11:04

Ihor

Many thanks for the response

#2 Re: Multiwfn and wavefunction analysis » Generate electrostatic potential grid cube based on atomic charges » 2018-10-05 21:16:48

Ihor

Dear Tian Lu,

Thanks for Your rapid response.
Unfortunately, I still can't find unit of exported ESP.

5 - 8 - 6 means followed sequence:
5  // Generate grid data
8  // ESP based on atomic charges
6  // Input center coordinate, number of points and extension distance

Then I input all grid data and generate ESP file.
However, as You may find in the attached picture (last line) unit of potential is still unknown.
Since all grid coordinates in the exported file are in angs., I am not sure, that ESP is exported in a.u.
image.png

#3 Re: Multiwfn and wavefunction analysis » Generate electrostatic potential grid cube based on atomic charges » 2018-10-05 13:24:01

Ihor

Dear Sir,

I am a bit confused with units.
I tried 5 – 8 – 6 and successfully obtained ESP.
In output file we have 4 columns. First three (x,y,z) are in angstroms, but ESP is in atomic units.
Is this correct?

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