Posted by Victor Vysotskiy on July 15, 2013 at 14:58:53:
In Reply to: FFPT in x, y directions posted by Geetha on July 12, 2013 at 09:06:12:
: Hi
: Can anyone help me in understanding how to give the input for doing FFPT calculation in the x and y directions. I am able to get the calculations right in the z direction.
: This is the input i give in SCF.
: &FFPT
: DIPO
: Z 0.00002
Hi,
if your molecule is symmetric, you need to disable symmetry in seward/gateway. In addition, the 'SDipole' option must be presented in the SEWARD input. Below is given an example:
&SEWARD &END
SDIpole
Title
H2
Basis Set
H.ano-s.Pierloot.7s3p.4s3p.
H1 0.0 0.0 -1.0
H2 0.0 0.0 1.0
End of Basis Set
End of Input
&FfPt &End
Dipo
z 0.01
End of Input
&Scf &End
Occupied
1
End of Input