The egridpt Section of the Jaguar Input File

  • Overview
  • Examples

If you want to calculate the electrostatic potential and the electric field from the molecular wave function at a set of grid points, you can specify the grid points in this section. The points are given as the Cartesian coordinates x, y, and z in angstroms, space separated, one point per line. To request the calculation, add ielec=1 and negrid=-1 in the gen section.

Calculation of Molecular Properties Examples

Note: Generated surfaces may be plotted in Maestro. The setting iplotesp=1, which requests generation of an ESP surface, also automatically activates the setting epn=1, which calculates the ESP at the nuclei.

Example input file (prop-elecpot-0002.in):

GPTSFILE: prop-elecpot-0002.gpts
&gen
ielec=1
negrid=-6
dftname=B3LYP-D3
basis=6-31G**
&
&zmat
C         -0.17690        0.33900        0.20850
C          1.09870        1.19780        0.16590
O          1.06360        2.40160        0.41400
O         -0.14200       -0.83380        0.57610
O          2.23280        0.51680       -0.16720
O         -1.31060        0.98320       -0.19220
H          2.99270        1.07730       -0.18290
H         -2.07060        0.42390       -0.15230
&

Example input grid file (prop-elecpot-0002.gpts):

-1.17690  0.33900  0.20850  0
 2.09870  1.19780  0.16590  0
 2.06360  2.40160  0.41400  0
-1.14200 -0.83380  0.57610  0
 1.43000  4.30000  4.10000  0
 2.42213  3.21460 -3.24372  0
 0.23322  0.00000  0.00000  0
-0.24151  3.35213 -1.45360  0

To submit the job from the command line, download the input files (below) and enter the following command:

$SCHRODINGER/jaguar run -jobname=prop_elecpot_0002 prop-elecpot-0002.in

Click a button to download the file. The Output files are those produced when the job is run.

Files generated with release version: 2024-4

Input file: prop-elecpot-0002.in
Input grid: prop-elecpot-0002.gpts
Output files