Subject: CCL: fractional nuclear charge

From: Steve Williams <willsd..at..appstate.edu>
Date: Wed, 05 Nov 2003 12:41:02 -0500

I have a colleague who would like to some quantum chemistry calculations on 
the following system: R-OH+  --> R-NH, that is, a smooth transition from an 
open shell alcohol radical cation to a neutral radical amide.  Is there a 
way to do this?  We discussed several options, based on what we have here:
1) Is there and IOP in G98 that would allow a particular nucleus to have a 
fractional charge so that a series of calculations he could gradually go 
> from Z=7 to Z=8?
2) If not, how hard would this be to do with a program where we can play 
with the source code, like GAMESS or perhaps NWCHEM?
3) Is there existing code out there that already does this?
Thanks,
Steve

Steve Williams
A. R. Smith Department of Chemistry
Appalachian State University
Boone, NC 28608
USA
828-262-2965