summary J coupling calculation
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
dalton-admin %-% at %-% kjemi.uio.no
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.
====================================================================
, , , ,
Valentin P. Ananikov |\\\\ ////| /////|
NMR Lab | \\\|/// | ///// |
ND Zelinsky Institute of Organic Chemistry | |~~~| | |~~~| |
Leninsky Prospect 47 | |===| | |===| |
Moscow 117913 | | | | | | |
Russia | | A | | | Z | |
\ | | / | | /
e-mail: val %-% at %-% cacr.ioc.ac.ru \|===|/ |===|/
http://nmr.ioc.ac.ru/Staff/AnanikovVP/ '---'
'---'
Fax +7 (095)1355328 Phone +7 (095)9383536
====================================================================
From: "Stavrev, Krassimir" <stavrev %-% at %-% hyper.com>
Mark: Have a look at the HyperNMR description and slide shows at
www.hyper.com under Products.
For pricing info, please contact sales %-% at %-% hyper.com
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: schrecke %-% at %-% t12.lanl.gov (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
--
==============================================================
Dr. Georg Schreckenbach Tel: (USA)-505-667 7605
Theoretical Chemistry T-12 FAX: (USA)-505-665 3909
M.S. B268, Los Alamos National E-mail: schrecke %-% at %-% t12.lanl.gov
Laboratory, Los Alamos, New Mexico, 87545, USA
Internet: http://www.t12.lanl.gov/~schrecke/
==============================================================
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 mforster %-% at %-% nibsc.ac.uk