Subject: Re[2]: CCL:Spin-Spin Coupling Constants

From: dengolovanov <dengolovanov|at|pisem.net>
Date: Mon, 25 Aug 2003 14:54:15 +0400

Hello Jeremy,

Monday, August 25, 2003, 2:37:11 PM, you wrote:

>>         Dear CCL's
>> Thank's every one who helped me with NICS question, but another one
>> question about NMR calculations occured.
>> Recenly Cremer have proposed a scheme which can be used for  calculations of Spin-Spin
>> Coupling Constants  and I heared that it's a good approach in the case
>> of simple organic molecules within DFT calculations.
>> Unfortunately my background is not sufficient to find out how to carry
>> out this within Gaussian.

JRG> It's built-in if you have g03.

JRG> nmr=spinspin

JRG> J.
JRG> ----------------------------------------------------------------------
JRG> Jeremy Greenwood                                  jeremy|at|greenwood.net
JRG> Department of Medicinal Chemistry                      bh +45 35306117
JRG> The Danish University of Pharmaceutical Sciences       fx +45 35306040
JRG> Universitetsparken 2, DK-2100 Copenhagen, Denmark      ah +45 32598030
JRG> ----------------------------------------------------------------------

No I don't have G03 program package. As I suppose Cremer used G98
program.

-- 
Best regards,
Denis G. Golovanov                           mailto:dengolovanov|at|pisem.net