Subject: Summary: B3LYP Raman Activities

From: Lyudmila V Moskaleva <[email-masked]>
Date: Thu, 19 Mar 1998 20:27:32 -0500 (EST)

Dear All:
A few days ago I posted a question concerning calculation of Raman
Activities in Gaussian94.
I wish to thank everyone who responded!
The answer on my question is that Raman scattering Activities and Raman
depolarization Ratios require calculation of third
derivatives which is only available at HF level in Gaussian.

Cheol Ho Choi mentioned that it is possible to calculate them numerically
by introducing an external electric field, but very painful.

Regards,
Lyudmila

>Dear Subscribers:
>Can anyone,
>please, advise me on the following
>subject. I am doing frequencies calculations at B3LYP level in
>Gaussian94.
>For some reason, in the output I get all zeros in the place of Raman
>scattering Activities and Raman depolarization Ratios:
>
>                     1                      2                      3
>                    ?A                     ?A                     ?A
> Frequencies --  -549.0164                33.2578               119.9049
> Red. masses --     7.8867                 2.2972                 3.9523
> Frc consts  --     1.4006                 0.0015                 0.0335
> IR Inten    --     0.0177                 0.0940                 0.0677
> Raman Activ --     0.0000                 0.0000                 0.0000
> Depolar     --     0.0000                 0.0000                 0.0000
>
>Is there any keyword or "IOP" that would force the program to calculate
>these parameters or does this feature only function for HF calculations?
>
>Thank you in advance for any response.
>
>Sincerely,
>Lyudmila Moskaleva
>
>e-mail: [email-masked]