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Date: Thu, 21 Nov 2002 14:17:23 +0100 (MET)
From: Jochen Autschbach <jochen_at_chemie.uni-erlangen.de>
Reply-To: <Jochen.Autschbach_at_chemie.uni-erlangen.de>
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Subject: GAMMA key for CPL program
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<Pine.LNX.4.33.0211201449500.8782-100000_at_tcl5.chemie.uni-erlangen.de>
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Dear users of the CPL code (spin-spin coupling constants):

For your information: the description of the GAMMA input key in the CPL
manual (one of the property codes that comes with ADF 2002) contains a
mistake. The magneto-gyric ratios have to be in units of rad / (T s),
not
in units of 10**7 rad / (T s) (i.e. write for example 25.3e7 instead of
25.3 in your input).

Because the program's output lists alternative gamma values in units of
10**7 rad/(T s) with only a few significant digits it appears as if the
input key is not working at all when the GAMMA key is used as described
in the manual.

Regards,
Jochen

--------------------------------------------------
  Dr. Jochen Autschbach

  Lehrstuhl fuer Theoretische Chemie
  Universitaet Erlangen-Nuernberg
  Egerlandstr. 3
  D-91058 Erlangen
  Germany

  EMail : jochen.autschbach_at_chemie.uni-erlangen.de
  Phone : (+49)-9131-85-25021
  FAX : (+49)-9131-85-27736
  WWW : http://www.cobalt.chem.ucalgary.ca/jochen
--------------------------------------------------
Received on 2002-11-21 16:23:21