[molpro-user] set electric field
Diego Cesario
diego.cesario at studenti.unipg.it
Fri Feb 5 18:07:21 CET 2016
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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