From mao@csb0.IPC.PKU.EDU.CN Wed Feb 25 02:14:12 1998 Received: from csb0.IPC.PKU.EDU.CN for mao@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.8.3/950822.1) id BAA27896; Wed, 25 Feb 1998 01:18:31 -0500 (EST) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA12948; Wed, 25 Feb 98 14:18:21 -0800 Date: Wed, 25 Feb 1998 14:18:20 -0800 (PST) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Macromolecilar force field Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear cclers, If someone knew the latest version of Amber or charmm force field, please tell me the journal name and page number of them. Thanks a lot! Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From pitsel@chemul.uni.lodz.pl Wed Feb 25 07:14:11 1998 Received: from chemul.uni.lodz.pl for pitsel@chemul.uni.lodz.pl by www.ccl.net (8.8.3/950822.1) id HAA29708; Wed, 25 Feb 1998 07:12:53 -0500 (EST) Received: by chemul.uni.lodz.pl (5.65/25-eef) id AA14146; Wed, 25 Feb 98 13:11:12 +0100 Message-Id: <9802251211.AA14146@chemul.uni.lodz.pl> From: pitsel@chemul.uni.lodz.pl (Piotr Seliger) X-Mailer: SCO System V Mail (version 3.2) To: CHEMISTRY@www.ccl.net Subject: Co parameters for AM1 or PM3 Date: Wed, 25 Feb 98 13:11:11 MEZ Hi, I,m looking for Co and Ag parameters set for AM1 and PM3. with regards Piotr Seliger  ~~r pit From msj@fskru5.hre.hydro.com Wed Feb 25 08:14:11 1998 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id HAA29767; Wed, 25 Feb 1998 07:34:04 -0500 (EST) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id OAA15746; Wed, 25 Feb 1998 14:31:09 +0100 From: "Merethe Sjovoll" Message-Id: <9802251431.ZM15744@fskru5.hre.hydro.com> Date: Wed, 25 Feb 1998 14:31:08 +0100 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: electron-electron interaction strength and hopping interaction strength Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, can somebody tell me what term a quantum chemist would use for "electron-electron interaction strength"? Is it the same as electron correlation? And what is "hopping interaction strength"? Does it refer to integrals h(ij) between orbitals i and j located on different atoms? Best regards Merethe -- ******************************************************** Merethe Sjovoll, Ph.D. * * Research Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 27 22 * * ******************************************************** From mforster@nibsc.ac.uk Wed Feb 25 12:14:19 1998 Received: from nibsc.ac.uk for mforster@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@nibsc.ac.uk (mforster) Message-Id: <199802251616.QAA09427@chalsig.nibsc.ac.uk> To: chemistry@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@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@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@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@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@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@nibsc.ac.uk From daizadeh@kappa.ucdavis.edu Wed Feb 25 16:14:22 1998 Received: from kappa.ucdavis.edu for daizadeh@kappa.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id QAA03553; Wed, 25 Feb 1998 16:06:45 -0500 (EST) Received: (from daizadeh@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id NAA11552; Wed, 25 Feb 1998 13:11:59 -0800 From: "Iraj Daizadeh" Message-Id: <9802251311.ZM11550@kappa.ucdavis.edu> Date: Wed, 25 Feb 1998 13:11:59 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: FOCK matrix summary. Cc: Doug Fox Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Answers to the questions (shown below) that I have recently posed on the CCL are as follows: Concerning Question 1. The code that I wrote to print out the lower triangular portion of the overlap, and fock matrices (alpha and beta spins) is incorrect in the sense that in G94 the modulus of the matrix element must be greater than a threshold value that is set to Thresh = GFloat(10)**(Key-6) where Key is in most cases 0 (See LTOut in utilam.F [line 47349]). The corrected code is as follows: --------------------------------------------------- NTT = Nbasis*(NBasis+1)/2 Zero = GFloat(0) Thresh = GFloat(10)**(-6) Call FileIO(2,-IRwSao,NTT,V,0) do 211 i=1,NTT If(Abs(V(i)).lt.Thresh) V(i) = Zero 211 write (IOvlp,2010) V(i) C Call FileIO(2,-IRwFA,NTT,V,0) do 212 i=1,NTT If(Abs(V(i)).lt.Thresh) V(i) = Zero 212 write (IUnitFA,2010) V(i) C Call FileIO(2,-IRwFB,NTT,V,0) do 213 i=1,NTT If(Abs(V(i)).lt.Thresh) V(i) = Zero 213 write (IUnitFB,2010) V(i) -------------------------------------------------- I thank Professor Vincenzo Baronem who pointed this out. As to Question 2) I simply calculated: FC = eSC using the output generated by my FORTRAN link in G94. The left and right hand sides of the above equation were equivalent. Prof. Fink and Prof. Stuchebrukhov of UC Davis both pointed out this simple test. Thanks for all those that responded to my queries. Iraj. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx Question 1) --- Hello. I used the following to print out the FOCK (alpha, beta) matrix from Gaussian 94: NTT = Nbasis*(NBasis+1)/2 Call FileIO(2,-IRwFA,NTT,V,0) do 212 i=1,NTT 212 write (IUnitFA,2010) V(i) C Call FileIO(2,-IRwFB,NTT,V,0) do 213 i=1,NTT 213 write (IUnitFB,2010) V(i) Interestingly, when I compared the values generated from this method to the standard Gaussian output; viz., IOp(5/33=5); I found that my numbers were slightly different from theirs. Input Deck: ------------------------------------------------------------------------------- # HF/sto-2g 6d 10f field=z+1000000 geom=coord pop=regular IOp(5/33=5) currents: H2 1+ ion , uhf 1 2 H 0.0 0.0 -4.0 He 0.0 0.0 0.0 H 0.0 0.0 4.0 ------------------------------------------------------------------------------- My output: Gaussian output: -0.528103473677385300000000000000E+00 -0.528103D+00 -0.207077182228009010000000000000E-03 -0.207077D-03 -0.957752692231662150000000000000E+00 -0.957753D+00 0.312943635332713380000000000000E-06 0.000000D+00 -0.257198121834262120000000000000E-03 -0.257198D-03 -0.446838441550770900000000000000E+00 -0.446838D+00 ------------------------------------------------------------------------------ The problem lies in the (1,3) (transposed) element. The number 10^-6 should have been printed out in the standard Gaussian output file; it wasn't. Any information would be greatly appreciated. Since our calculations rely almost completely on these small numbers, this may cause severe problems in our calculations. Thank you in advance for any aid into this matter. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx Question 2) Hello. Is the FOCK matrix that is printed out from Gaussian 94 F'C'=eC' or is it: FC = eSC. The molecular orbital coefficients must be C with eigenvalues e. We need F with C and S. We can do this ourselves but we need to know what 'kind' is the FOCK matrix: viz., F or F'. Thank you. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 530.754.8695 Fax: 530.752.8995 email: daizadeh@kappa.ucdavis.edu