Subject: summary J coupling calculation

From: [email-masked] (mforster)
Date: Wed, 25 Feb 1998 16:16:30 GMT

Dear Net Chemists

Here is a summary of the responses received for my recent question
regarding codes for the computation of NMR spin-spin coupling
constants.

First the original request:
 
> 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.
> 

Three responses are included in the summary:

Dear Dr.Forster,

You might be interesting in DALTON package:

  http://www.kjemi.uio.no/software/dalton/dalton.html
              [email-masked]

With The Dalton program one can calculate diamagnetic spin-orbit.,
Fermi-contact, paramagnetic spin-orbit., and spin-dipole
contributions to the total indirect spin-spin coupling constant.
It is possible to run the calculation with a set of 3D coordinates or
optimize geometry inside the package.

best wishes,
Valentin.

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                                             ,         ,      ,   ,
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From: "Stavrev, Krassimir" <[email-masked]>

Mark: Have a look at the HyperNMR description and slide shows at
www.hyper.com under Products.

For pricing info, please contact [email-masked]

Regards,
Krassimir  
---
Krassimir Stavrev, PhD, Director of Scientific Support
Hypercube, Inc.  Florida Science  and  Technology Park
1115  N.W.  4th Street  Gainesville,   Florida   32601
Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662

From: [email-masked] (Georg Schreckenbach)
Subject: Re: CCL:nmr coupling constants

Dear Mark:

spin-spin coupling constants are notoriously difficult to calculate
accurately, and they are not (yet?) available in the major
commercial programs, as far as I know.

Malkin et. al. have implemented them into their DFT based NMR
program. I think they give their program away although I am not
sure. Here are a few references from SciSearch:

CALCULATION OF NMR CHEMICAL-SHIFTS AND SPIN-SPIN COUPLING-CONSTANTS
      IN THE MONOSACCHARIDE METHYL-BETA-D-XYLOPYRANOSIDE USING A
                        DENSITY-FUNCTIONAL THEORY APPROACH
                   HRICOVINI M, MALKINA OL, BIZIK F, NAGY LT, MALKIN VG
                               JOURNAL OF PHYSICAL CHEMISTRY A
                               v. 101(#50) pp. 9756-9762 DEC 11, 1997

     NUCLEAR-MAGNETIC-RESONANCE SPIN-SPIN COUPLING-CONSTANTS FROM
              DENSITY-FUNCTIONAL THEORY : PROBLEMS AND RESULTS
                              MALKINA OL, SALAHUB DR, MALKIN VG
                                  JOURNAL OF CHEMICAL PHYSICS
                               v. 105(#19) pp. 8793-8800 NOV 15, 1996

               CALCULATION OF SPIN-SPIN COUPLING-CONSTANTS USING
                               DENSITY-FUNCTIONAL THEORY
                              MALKIN VG, MALKINA OL, SALAHUB DR
                                    CHEMICAL PHYSICS LETTERS
                                 v. 221(#1-2) pp. 91-99 APR 15, 1994

There is (at least) one other DFT paper on the same subject:

SPIN COUPLING-CONSTANTS FROM DENSITY-FUNCTIONAL THEORY
                           WITH SLATER-TYPE BASIS FUNCTIONS
                                      DICKSON RM, ZIEGLER T
                                JOURNAL OF PHYSICAL CHEMISTRY
                               v. 100(#13) pp. 5286-5290 MAR 28, 1996

I hope this helps. In any case, please summarize!

Regards, Georg

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Laboratory, Los Alamos, New Mexico, 87545, USA
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==============================================================

  Dr Mark J Forster Ph.D.
  Principal Scientist
  Informatics Laboratory
  National Institute for Biological Standards and Control
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