Subject: Raman activities from G92/G94 num. freq. job ?

From: "Jaromir Marek" <[email-masked]>
Date: Tue, 22 Aug 95 19:13:15 GMT

Dear colleagues,

   can You help me with G92/G94 keyword for calculation of Raman Activities in 
the numerical frequency job ?  

   When I used something as

> # TEST MP2/GEN 6D MAXDISK=120000000 PSEUDO=CARDS GEOM=CHECK GUESS=CHECK 
> SCF=DIRECT FREQ=NUMERICAL 

   I got log file with empty values of Raman Activities and Depolarizations :
 
> Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
> Raman scattering activities (A**4/AMU), Raman depolarization ratios,
> reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
>                           1         2         3         4         5
>                          ?A        ?A        ?A        ?A        ?A
>       Frequencies ---    67.7836   84.9395  115.3247  156.9026  171.0856
>    Reduced masses ---    18.4107   18.5803   18.4665   17.1316   21.5967
>   Force constants ---     0.0498    0.0790    0.1447    0.2485    0.3724
>    IR Intensities ---     0.5154    0.5042    1.0379    2.2355    0.9021
>  Raman Activities ---     0.0000    0.0000    0.0000    0.0000    0.0000
>   Depolarizations ---     0.0000    0.0000    0.0000    0.0000    0.0000
>  ...  

   Thank You for any suggest.

   Best regards,

   Jaromir

***********************************************************************
                                        *
                                        *      Jaromir MAREK
                                        *
                                        *    [email-masked]
                                        *    dept. of inorg. chemistry
                                        *    faculty of science
                                        *    Masaryk University Brno
                                        *    Kotlarska (street) 2
                                        *    CZ 611 37 BRNO
                                        *    Czech Republic