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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Received on Wed Mar 19 2014 - 00:30:03 PDT
