Subject: Summary SCRF with zwitterions

From: Patrik Johansson <[email-masked]>
Date: Fri, 31 Mar 2000 10:33:16 +0200

Dear all

I got a few responses, clear, but however discouraging.
It seems as the problem lies in the SCI-PCM itself and has nothing to do
with my choice of system. Both Doug Fox from Gaussian and Andreas Klamt
recommend to use any of the PCM instead (C-PCM is recommended by Andreas
Klamt).

As my interest is to calculate frequencies this is however not an option it
seems - so I'll go to the Onsager model instead.

I'm most grateful for the rapid responses

/Patrik

Dr. Patrik Johansson
Experimental Physics
Chalmers University of Technology
412 96 Gothenburg
SWEDEN

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From: Patrik Johansson <[email-masked]>
Date: Fri, 31 Mar 2000 13:34:48 +0200

Dear Georg (and all other CCLers that have helped)

Thanks alot, maybe I was a little fast to rule out the PCM - but I think
that the G98 manual is a little fuzzy. But as you now assured that it works
(numerically) - I'll try that.

Patrik

At 11:26 AM 31-03-00 +0100, you wrote:
>Dear Patrik,
>As far as I know, the latest version of Gaussian98 should allow you to do -- 
>numerical --
>frequencies with, for instance, CPCM. In fact, I have done a few of them. 
>More generally, the latest
>release has gradients (and hence numerical frequencies) for all PCM models, 
>see the release notes on
>the GAUSSIAN website. Numerical frequencies are, of course, a lot more 
>costly then analytical ones.
>   Besides, you might want to contact the author of the solvation stuff, V. 
>Barone -- he helped me a
>lot with getting input settings that actually worked for my system. 
>(Unfortunatley, I don't have his
>E-mail handy at the moment but I think he is in Napoli).
>
>Best regards, Georg
>
>
>

Dr. Patrik Johansson
Experimental Physics