|
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: lorka %-% at %-% takas.lt tel.: +(370-)2-729372 |