The efields Section of the Jaguar Input File

  • Overview
  • Examples

If you would like to calculate wave functions or molecular properties in the presence of an electric field, you may use the efields section to describe this field. The x, y, and z components of the electric field should be specified, in atomic units, on the same line. The requested properties will then be calculated for the molecule in the presence of this field. The scf output will also include nuclear-electric field and electron-electric field terms.

The convention used in Jaguar for electric fields is to add a term of to the no-field Fock matrix, where E is the electric field and r is the electron position. The contribution due to the interaction between the field and each nucleus of position ri and charge qi is .

The efields section can contain more than one line, describing several different fields. In that case, the calculations for each given field will be performed in turn. Up to 100 electric fields can be specified.

Single Point Energy Examples

Note: Field defined as (Ex, Ey, Ez)=(0.00, 0.04, 0.00). Thus, for this calculation, the field is completely in the y-direction. Field vectors are defined in atomic units.

Example input file (ene-external_charge-0001.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
&
&efields
0.00 0.04 0.00
&

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_0001 ene-external_charge-0001.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-0001.in
Output files