The pointch Section of the Jaguar Input File

  • Overview
  • Examples

The pointch section describes the locations and magnitudes of a set of point charges. Up to 200,000 point charges may be used.

Each line of the pointch section should contain four real numbers, the first specifying the point charge in atomic units, and the next three specifying its (x, y, z) coordinates in the same units used for the geometry (angstroms by default, but bohrs if the iunit keyword in the gen section is set to 0 or 2; see Table 1 in Solvation Keywords in the Jaguar Input File for more information).

The sample pointch section below puts one point charge of charge +1 at location (0, 0, −0.2) and another of charge −1 at location (0, 0, 0.4).

&pointch
 1.0  0  0 -0.2
-1.0  0  0  0.4
&

Note that point charges should not contribute to the value of the net molecular charge, molchg, given in the gen section.

If you include a non-empty pointch section in the input file for a job, the output from the program pre includes a table of fixed charge information describing the point charges. This table appears in the output file immediately after the molecular geometry output.

Single Point Energy Examples

Note: Each line defines a charge in space. Format is <charge-magnitude x-coord y-coord, z-coord>. Thus, this calculation involves one positive charge and two negative charges at the positions defined. Units of the charge and positions are in atomic units.

Example input file (ene-external_charge-0002.in):

&gen
basis=6-31G**
dftname=B3LYP-D3
&
&zmat
P1      0.0000000000000   0.0000000000000   0.0000000000000
O2      1.7400000000000   0.0000000000000   0.0000000000000
O3     -0.3840644218991  -1.0159499241552   1.3593896687265
O4     -0.6424859921525   1.3432546981502  -0.0000000000000
O5     -0.3840660556228  -1.0159526124355  -1.3593871980432
C6      2.3232132012022   0.6253523730553  -1.0831420827655
C7     -0.0317121901987  -0.5010187986651   2.5902811508716
H8     -1.0065252204443  -0.6095111732003  -2.0282294399824
H9      3.4081424448890   0.5728439542231  -0.9921948335230
H10     2.0110755320074   0.1278290629456  -2.0013689781281
H11     2.0110755320074   1.6693218459322  -1.1113877049168
H12    -0.3115796926124  -1.2063159224904   3.3727964211484
H13     1.0450508834815  -0.3342238674220   2.6196194205964
H14    -0.5503005639627   0.4442043553550   2.7506534916946
&
&pointch
 1.0  0.52  0.31 -0.20
-1.0  0.03  0.13  0.43
-1.0  1.34  2.33  0.87  
&

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

$SCHRODINGER/jaguar run -jobname=ene_external_charge_0002 ene-external_charge-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: ene-external_charge-0002.in
Output files