Re: CCL:Modifying UFF parameters for an ONIOM calculation

[Gustavo Seabra <gustavo.seabra ~~ gmail.com>]

On 6/13/05, Crous Werner <wcrous ~~ sun.ac.za> wrote:

Dear CCL

 

I am a student working with ONIOM in g03. Is it possible to modify the UFF-forcefield parameters for an ONIOM calculation in g03 and what is the input? If not, can someone perhaps give me advice on how to proceed to do this by using other software et cetera? I could not find an answer on the internet. I would appreciate any help. Thank you in anticipation.

 

Yours sincerely

Werner Crous

You can specify the parameters you want. Take a look at:
http://www.gaussian.com/g_ur/k_mm.htm

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Gustavo
 Seabra                                    Postdoctoral
 Associate
Quantum Theory
 Project                            
 University of Florida
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