Subject: CCL:Problem of Raman calculation by Gaussian94w

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Thu, 8 Aug 2002 11:52:32 +0100

Tom Sundius:

>> Freq=Raman is what you wanna say -  but beware, it takes much more
>> time (numerical calc).
> This seems to be the right answer for Gaussian 98, but in Gaussian
> 94 you cannot compute Raman activities for DFT methods.    ....

Correction! It IS possible to compute DFT Raman data with G94, but 
with G94 you need to specify the option FREQ=CUBIC (in my recent 
message, I forgot about this crucial detail!). - FREQ=CUBIC is 
extremely slow; the new numerical procedure implemented in G98 and 
called with FREQ=RAMAN is faster by an order of magnitude.

Yours, Jens >--<

NB! Please note new mail address: <[email-masked]>
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