Re: CCL:fractional nuclear charge
- From: Mikael Johansson <mpjohans^at^pcu.helsinki.fi>
- Subject: Re: CCL:fractional nuclear charge
- Date: Thu, 6 Nov 2003 11:37:21 +0200 (EET)
Hello Steve and All!
On Wed, 5 Nov 2003, Steve Williams wrote:
> 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
> 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:
> 3) Is there existing code out there that already does this?
With Turbomole (http://www.turbomole.com) you can do this. Or, I should
say, you can at least define a fractional nuclear charge, and Turbomole
performs the calculation. I tried HF, DFT and RI-MP2 on N2 with one of
the N's having a q of +6.5.
The basis set might be a problem, as they are optimised for specific
atoms. I guess one way of getting around this would be to use a combined
basis set for the metamorphosing atom, consisting of the BS of both
the initial (O) and the final (N) atoms.
Have a nice day,
University of Helsinki
Department of Chemistry
Phone: +358-9-191 50185
FAX : +358-9-191 50169