Subject: Gaussian Raman Intensities in Solution

From: "Olegas Eicher-Lorka" <[email-masked]>
Date: Mon, 5 Feb 2001 14:55:22 +0100

We're using G98W to model a system in the gas phase and in solution. But because we're using a DFT (B3LYP) Raman intensities are calculated but they can't be calculated when using solvation models. We've tried firstly calculating the SCRF (Cosmo) and then using the Field=Checkpoint command and then calcuating the Raman intensities but we got very different peak positions when compared. Can anyone help, or is there a better way?

Also when using the Freqchk.exe facility, and not requesting the Hyperchem *.scr file, the output is put to screen but we've found it inaccessible, how do we access the data, or save it to a file?

Thanks very much!

Dr. Olegas Eicher-Lorka
Institute of Chemistry
Akademijos 7
e-mail: [email-masked]
tel.: +(370-)2-729372