Re: FFPT in x, y directions

Posted by Geetha on July 20, 2013 at 03:30:46:

In Reply to: Re: FFPT in x, y directions posted by Victor Vysotskiy on July 15, 2013 at 14:58:53:

: 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

Hello Dr. Victor,

Thank you so much for the suggestion. I performed the calculations taking C1 symmetry instead of C2v symmetry for diatomic molecules and obtained non-zero dipole polarizability in x and y directions. Thank you once again for the timely suggestion.

best
Geetha

Follow Ups:

Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: : : 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 : Hello Dr. Victor, : Thank you so much for the suggestion. I performed the calculations taking C1 symmetry instead of C2v symmetry for diatomic molecules and obtained non-zero dipole polarizability in x and y directions. Thank you once again for the timely suggestion. : best : Geetha

[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]