Subject: G92 SCRF Calcs

From: <[email-masked]>
Date: Tue, 29 Mar 94 12:42:15 -0800

Hi, Can someone please share there experience with SCRF
calculations in g92? I'd like to know the following:

1. What exactly each of the different energy values that gaussian
prints out correspond to computationally.

2. The sensitivity of the calculated values to the cavity radius. Too      
small a radius is clearly a problem, but what happens when you make it
large?

3. Should one attempt to use the same radius for two different conformations
(of slightly differing size) of the same molecule or two different
arragements of groups of molecules?

4. Why is there no (apparently) polarization stabilization for anions?
I have not tried cations.

Thanks, John  

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  John Nicholas                             Office: (509) 375-6559
  Senior Research Scientist                    FAX: (509) 375-6631
  Molecular Science Research Center
  Pacific Northwest Laboratory
  Mailstop K1-90
  Richland, WA 99352
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