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

- Re: FFPT in x, y directions
**Geetha***03:30:46 7/20/13*(0)