Subject: Fermi-Contact contribution to J coupling

From: "Wojciech Migda" <migda-.at.-chemia.uj.edu.pl>
Date: Thu, 16 Dec 2004 12:57:01 +0100 (CET)

Dear CCL users,

I have an access to Gaussian 03 which itself allows computation of FC, SD,
PSO and SDO contributions to spin-spin coupling constants (SSCCs), but I
want to calculate only the FC term, since computation of other parts would
be prohibitively time consuming (even matter of weeks). So I have two
qiestions:

1. How to modify Gaussian 03 Rev C.02 code to restrict it to computation
of only FC part.

or

2. How to do such computation (step by step explanation) using the field
keyword in Gaussian. I know that it requires playing with the spin density
matrix, but don't quite know how to get what I want that way.

Thanks and regards,

Wojciech Migda

Department of CHemistry
Jagiellonian University
Krakow, Poland.
migda-.at.-chemia.uj.edu.pl