[molpro-user] set electric field

Changjian Xie xcjscu at qq.com
Fri Feb 5 19:00:28 CET 2016


Diego
*.out file should include 'FEILD    0.0     0.0    0.05' or something like this. The format of keyword field in input file, you can have a try with 'field 0.0,0.0,f' or 'field ,,f'. 




Changjian




------------------ Original ------------------
From:  "Diego Cesario";<diego.cesario at studenti.unipg.it>;
Date:  Sat, Feb 6, 2016 01:07 AM
To:  "molpro-user"<molpro-user at molpro.net>; 

Subject:  [molpro-user] set electric field



Hi,
I'm new molpro user. I'm trying to calculate atomic polarizability, but I don't understead very well
how to set an external electric field. I tried in this way 

basis = avqz

geomtyp=xyz
angstrom
!nosym
noorient
geometry={
1

  Ne     0.000000000     0.000000000     1.789000000
}

gexpec,dm
wf, spin=0
rhf
f=0.05
field,EFZ,f
hf
{ccsd; expec; dm 5051.2}

and it run, but I'm not sure that the set of electric field is correct. I don't know if the z component of electric field is 0.05 au and other components are 0, because in output file is not specified.
Thanks in advance for any help.

Diego

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