TaeHwan,
If you ask gaussian to output esp, the potential does get printed out along
with the grid point coordinates. These data are after the atom coordinates.
Ray
On Mar 19, 2014 12:21 AM, "Kim TaeHwan" <kthwan89.iis.u-tokyo.ac.jp> wrote:
> Amber
>
> Hello.
> I want to know the ESP on the grid point using the Gaussian.
>
> When I calculated the Single point energy using the Gaussian, I can get
> the ESP on the atomic center and grid point location as below.
> But I also want to know the ESP on the ESP fit center(grid point).
>
> I got the information that Antechamber can make the Gaussian input file
> that can get the ESP on the ESP fit center.
>
> Best regard.
>
>
>
> This is Gaussian output file.
> **********************************************************************
>
> Electrostatic Properties Using The SCF Density
>
> **********************************************************************
>
> Atomic Center 1 is at 0.000000 0.000000 -0.542500
> Atomic Center 2 is at 0.000000 0.000000 0.677500
> Atomic Center 3 is at 0.000000 0.940000 -1.082500
> Atomic Center 4 is at 0.000000 -0.940000 -1.082500
> ESP Fit Center 5 is at 2.100000 0.000000 -0.542500
> ESP Fit Center 6 is at 1.859458 0.975919 -0.542500
> ESP Fit Center 7 is at -1.571873 1.392558 -0.542500
> ....
> ESP Fit Center 371 is at -1.041321 -0.940000 -3.244825
> ESP Fit Center 372 is at -0.520660 -1.841810 -3.244825
> ESP Fit Center 373 is at 0.520660 -1.841810 -3.244825
> ESP Fit Center 374 is at 0.000000 -0.940000 -3.482500
> Entering OneElI...
> OneElI was handed 33547029 working-precision words.
> Calculate electrostatic properties
> NBasis = 34 MinDer = 0 MaxDer = 0
> NGrid = 374 NMatD = 1
> ....
> Electrostatic Properties (Atomic Units)
>
> -----------------------------------------------------------------
> Center Electric -------- Electric Field --------
> Potential X Y Z
> -----------------------------------------------------------------
> 1 Atom -14.622584
> 2 Atom -22.299233
> 3 Atom -1.070560
> 4 Atom -1.070560
> -----------------------------------------------------------------
>
>
>
> --
> =====================================================================
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>
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Received on Wed Mar 19 2014 - 10:30:04 PDT
