Subject: Calculation of chemical shifts

From: James Platts <[email-masked]>
Date: Wed, 30 Apr 1997 13:26:33 +0100 (BST)

Hi Folks,

  Sorry if this is a FAQ. A colleague wants me to predict the chemical
shift of a nucleus in a large-ish molecule (50+ atoms). All the literature
I have seen on such calculations indicate that one needs to use a large
basis set and preferably some estimate of correlation, which is out for a
molecule of this size.

  Does anyone have any ideas how I could get a reasonable estimate of this
number? Would a semi-empirical treatment be worthwhile?

  Many thanks,

  Jamie Platts