From mforster;at;nibsc.ac.uk Wed Feb 25 12:14:19 1998 Received: from nibsc.ac.uk for mforster -x- at -x- nibsc.ac.uk by www.ccl.net (8.8.3/950822.1) id LAA01319; Wed, 25 Feb 1998 11:18:42 -0500 (EST) Received: from chalsig.nibsc.ac.uk by nibsc.ac.uk via ESMTP (951211.SGI.8.6.12.PATCH1502/940406.SGI.1(NIBSC)) for id QAA24192; Wed, 25 Feb 1998 16:16:30 GMT Received: by chalsig.nibsc.ac.uk (951211.SGI.8.6.12.PATCH1502/client-1.3.1(NIBSC)) id QAA09427; Wed, 25 Feb 1998 16:16:30 GMT Date: Wed, 25 Feb 1998 16:16:30 GMT From: mforster#* at *#nibsc.ac.uk (mforster) Message-Id: <199802251616.QAA09427;at;chalsig.nibsc.ac.uk> To: chemistry- at -www.ccl.net Subject: 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" Mark: Have a look at the HyperNMR description and slide shows at www.hyper.com under Products. For pricing info, please contact sales -x- at -x- 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