I want to calculate electrostatic potential for my systems using a manually provided grid information in an external file. According to the manual this can be done using setting the ESP_GRID =n
, where n
is the number of grid points in the ESPGrid
file.
I encountered a possible bug where the grid printed in the plot.esp
file does not match the grid provided in the ESPGrid
file. Here is the input and output grid:
ESPGrid:
-1.87308530 0.54366160 2.60058023
-1.34808530 -0.36566506 2.60058023
-1.08190665 2.34380368 1.83192688
-2.01404996 1.91810810 1.83192688
-2.56807041 1.05603546 1.83192688
-2.56807041 0.03128774 1.83192688
-1.56775556 2.50719571 0.78192688
-2.39495787 1.93621918 0.78192688
-2.86206311 1.04622450 0.78192688
-2.86206311 0.04109871 0.78192688
plot.esp
Grid positions and esp values from SCF density (all in a.u.)
X Y Z GS
-0.17718237E+01 0.52919838E+01 -0.77511187E+00 -0.61382639E-01
-0.23984743E+01 0.44931714E+01 -0.50732899E+00 -0.49403268E-01
0.32499777E+00 0.51178931E+01 -0.94928234E+00 -0.97358514E-01
-0.39227236E+00 0.56349953E+01 -0.14671982E+01 -0.65959505E-01
-0.13648564E+01 0.56733032E+01 -0.17876988E+01 -0.48467693E-01
-0.22839658E+01 0.52206545E+01 -0.18090276E+01 -0.38633580E-01
0.56652072E+00 0.50511552E+01 -0.20905355E+01 -0.60713087E-01
-0.24328775E+00 0.54246994E+01 -0.25541656E+01 -0.45553206E-01
-0.12096365E+01 0.53849249E+01 -0.28277819E+01 -0.35759615E-01
-0.21111467E+01 0.49409435E+01 -0.28487022E+01 -0.28941210E-01
Input file:
$molecule
0 1
N 0.84399998 0.45600000 0.92299998
H 1.37199998 0.49500000 1.79799998
C 1.64300001 1.12500000 -0.11300000
H 2.00000000 2.09699988 0.24300000
H 0.98699999 1.30700004 -0.97100002
C 2.77900004 0.15300000 -0.50400001
H 3.68899989 0.38400000 0.05900000
H 3.03099990 0.22200000 -1.56599998
C 2.23099995 -1.24000001 -0.11200000
H 2.86599994 -1.70700002 0.64700001
H 2.18499994 -1.92799997 -0.96200001
C 0.82999998 -0.94099998 0.46900001
H 0.54200000 -1.60899997 1.28600001
H 0.06800000 -1.02699995 -0.31400001
$end
$rem
METHOD hf
BASIS 6-31g**
IANLTY 200
ESP_GRID 10 !643
$end
$plots
plot the electrostatic potential on a line
1 0.0 0.0
1 0.0 0.0
1 0.0 0.0
0 0 0 0
0
$end
Please let me know if there is any mistakes in the input file or in the formatting of the ESPGrid
file.