Is it possible to implement a static electric field when running NWCHEM.
My current input file looks like:
1 echo
2 scratch_dir ./scratch
3
4 start tce_polar_ccsd_small
5
6 memory stack 50000 mb heap 200 mb global 250000 mb
7 #memory stack 40000 mb heap 5000 mb global 40000 mb
8
9 geometry units angstroms nocenter noautoz noautosym
10 He 0.00000000 0.00000000 0.00000000
11 bq1 0.00000000 0.00000000 100.000000 charge 20
12 bq2 0.00000000 0.00000000 -100.000000 charge -20
13 end
14
15 basis spherical
16 He library aug-cc-pvdz
17 end
18
19 scf
20 singlet
21 rhf
22 thresh 1.0e-8
23 end
24
25 tce
26 scf
27 ccsd
28 dipole
29 io ga
30 tilesize 10
31 end
32
33 set tce:lineresp T
34 set tce:respaxis T T T
35 set tce:afreq 0.0
36
37 task tce energy
~
because from what I have read, one way to put a static electric field at the origin is to use point charges.
I am under the impression that everything is in atomic units, so the charges set up above should approximate a 0.004 atomic unit electric field at the origin along the z axis.
But it must be possible to make a true static electric field, right? I would greatly prefer a true static field to an approximation using point charges.
Thank you in advance for your time and assistance.
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