raman intensities

[StefankMueller]

hey everyone,

i am currently working on my master thesis and in the course of that, i have to do some raman spectrum calculations.
so far, the calculations all went well, using the raman script with $scfinstab polly.

the only thing i am not able to do is to find the intensities for the raman spectrum or, as those are variing with the experiment, the raman activities.

using aoforce2g98 works perfectly well with IR intensities, but all the raman activities equal zero.

i would greatly appreciate any help!

greetings from austria,
stefan

[uwe]

Hi,

the aoforce2g98 script only exports the IR spectrum, as you have already noticed. Simplest thing would be to use TmoleX to visualize and show the Raman spectrum. TmoleX is free and should be available at your site if you have used Turbomole.

Regards,

Uwe