Maxim Ivanov
Thank you for replying the email.
But I cannot understand the method to get the ESP on a cubic grid because I am new to Gaussian.
I am really sorry. Please teach me in detail.
Best regard.
----- $B85$N%a%C%;!<%8(B -----
$B:9=P?M(B: "Maxim Ivanov" <maxim.ivanov.marquette.edu>
$B08.h(B: "AMBER Mailing List" <amber.ambermd.org>
$BAw?.:Q$_(B: 2014$BG/(B3$B7n(B19$BF|(B, $B?eMKF|(B $B8a8e(B 11:00:13
$B7oL>(B: Re: [AMBER] How to get the ESP on the grid point
Hi Kim,
You can use cubegen utility which comes with Gaussian package. It can calculate electrostatic potential on a cubic grid from a checkpoint file.
For details see
http://www.gaussian.com/g_tech/g_ur/u_cubegen.htm
Maxim
On Mar 19, 2014, at 2:19 AM, Kim TaeHwan <kthwan89.iis.u-tokyo.ac.jp<mailto: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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Received on Wed Mar 19 2014 - 07:30:07 PDT
