Subject: nmr coupling constants

From: [email-masked] (mforster)
Date: Mon, 9 Feb 1998 15:01:26 GMT

Dear Net Chemists

I would like to gather information on software, either free or commercial,
that can accomplish the computation of nmr spin-spin coupling constants
for a known 3D coordinate set. This excludes parameterised methods
such as Karplus equation schemes. For example QCPE currently offers
packages 224 (FINITE) and 457 (SCF-FERMI) that compute the Fermi
contact contribution to couplings using perturbation theory at the
INDO/CNDO level. If you know of other codes please also clarify what
form of input they require.

I will, of course, summarise for the list.

Thanks

  Dr Mark J Forster Ph.D.
  Principal Scientist
  Informatics Laboratory
  National Institute for Biological Standards and Control
  Blanche Lane, South Mimms, 
  Hertfordshire EN6 3QG, United Kingdom.

  Tel 	01707 654753
  FAX 	01707 646730
  E-mail 	[email-masked]