From chemistry-request@server.ccl.net Mon Feb 10 18:07:06 2003 Received: from harpo.wustl.edu ([128.252.35.156]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1AN76I03972 for ; Mon, 10 Feb 2003 18:07:06 -0500 Received: from localhost (barnes@localhost) by harpo.wustl.edu (SGI-8.9.3/8.9.3) with ESMTP id RAA83535 for ; Mon, 10 Feb 2003 17:07:06 -0600 (CST) Date: Mon, 10 Feb 2003 17:06:42 -0600 From: Brian Barnes To: chemistry@ccl.net Subject: NWChem: various questions, problems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all. This is my first posting to the list, although I have browsed it on the web off an on over the past couple years. Recently, our research group has been using NWChem to examine some small water clusters. ( http://www.emsl.pnl.gov:2080/docs/nwchem/nwchem.html ) While overall a good program, especially when paired with their job creation/manager program, Ecce, we have run into a few snags. All of these have been submitted through the offical reporting channels (and a few have been solved, and patch provided by NWChem dev team) and I'd like to see if anyone on CCL has a solution to these problems that we haven't resolved yet. I'll be as brief as possible .. more verbose input files or error messages are available upon request. All calculations have been attempted on an AMD/linux cluster and a SGI Origin2000. Problem 1: B3LYP/aug-cc-pVTZ frequency calculation on S4 symmetry cyclic water tetramer crashes. Calculation does not crash when aug-cc-pVDZ basis set is used. Freq calcs on some different systems using aug-cc-pVTZ have been successful. Geometry used for input is: geometry autosym units angstrom O 1.37380 1.37380 0.00536900 O -1.37380 1.37380 -0.00536900 O 1.37380 -1.37380 -0.00536900 O -1.37380 -1.37380 0.00536900 H 1.51067 0.398269 -0.00383100 H -0.398269 1.51067 0.00383100 H 0.398269 -1.51067 0.00383100 H -1.51067 -0.398269 -0.00383100 H 1.87950 1.68938 0.764311 H -1.68938 1.87950 -0.764311 H 1.68938 -1.87950 -0.764311 H -1.87950 -1.68938 0.764311 end part of error from the SGI, after 'Multipole Analysis' section of output: Read molecular orbitals from ./tetramer.movecs 2 grinfo reading failed 2 calling routine: intdd_1eh1 int_c2s_mv: lscr to small by 1665 2:2:int_c2s_mv: lscr to small by:: 1665 2:2:int_c2s_mv: lscr to small by:: 1665 Last System Error Message from Task 2:: Result too large 2: ARMCI aborting 1665 (0x681). --- Problem 2: In the above mentioned water tetramer (to use one example): the automatic detection of symmetry in the output is C2. However, the symmetry toolkit in Ecce's builder correctly identifies the more exact S4 point group. I do not know if this is a bug, or just a lack of feature. Certainly the calculation would go faster if S4 symmetry could be exploited instead of C2. I might get around to building it as a S4 cluster using symmetry-specific input to see what happens. --- Problem 3: this is a 'lack of feature' that I'm curious if anyone has a patch to fix.. Dipole Moment Analysis is not available in NBO. As noted from a NBO 5.0 webpage at http://www.chem.wisc.edu/~nbo5/EX_DIPOL.HTM , "The DIPOLE keyword requires that the host program provide dipole integrals, and is hence unavailable for some packages." Although the dipole keyword is recognized, as shown in the output as: /DIPOLE / : Print NBO/NLMO dipole moment analysis ...no such dipole information is present in the output. --- Problem 4: this one is a bit harder to explain, so I'm including more information. method was B3LYP/aug-cc-pVDZ. this is also new; we're just sending it off to the NWChem people today. When using ghost atoms with orbitals to perform a BSSE (basis set superposition error) calculation, and geometry input is read-in as z-matrix, DFT sometimes fails to provide a reasonable energy. NOTE: this is using nwchem 4.1 (there was a known problem, now fixed, with ghost orbitals + DFT in previous versions). Furthermore, the cartesian coordinates generated by the z-matrix input do not match those generated by babel for the same z-matrix (there is an inversion of signs in the x and z coordinates). However, MP2 gives equivalent, "correct", results for both z-matrix and all cartesian coordinate inputs. I have performed the following calculations: 1. DFT + z-matrix (the input type our work requires) 2. DFT + cartesian coords (generated by babel, from z-matrix in #1) 3. DFT + cartesian coords (coordinates taken from nwchem output in #1) 4. MP2 + z-matrix 5. MP2 + cartesian coords (generated by babel, from z-matrix in #1) #1 and #3 produce unreasonable energies with the following error during the energy calculation at every iteration: WARNING: error on integrated density = 0.20E+02 greater than required accuracy of 0.10E-06 attempts to remove this error by turning off DIIS, raising tolerance for initial guess, or changing DFT integration grid density have failed. input z-matrix and basis for "#1" follows: geometry autosym units angstrom zmatrix H O 1 r2 H 2 r3 1 a3 X2 3 r4 2 a4 1 d4 X1 4 r5 3 a5 2 d5 X1 4 r6 3 a6 2 d6 variables r2 0.9637 r3 0.8728 a3 95.07 r4 1.8441 a4 172.11 d4 179.97 r5 0.9654 a5 110.73 d5 58.09 r6 0.9654 a6 110.73 d6 301.91 end end basis "ao basis" spherical print H library "aug-cc-pVDZ" O library "aug-cc-pVDZ" X1 library H aug-cc-pVDZ X2 library O aug-cc-pVDZ END From chemistry-request@server.ccl.net Mon Feb 10 17:47:03 2003 Received: from f04n01.cac.psu.edu ([128.118.141.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1AMl2I03670 for ; Mon, 10 Feb 2003 17:47:02 -0500 Received: from ra.chem.psu.edu (ra.chem.psu.edu [128.118.199.40]) by f04n01.cac.psu.edu (8.9.3/8.9.3) with ESMTP id RAA118892 for ; Mon, 10 Feb 2003 17:46:57 -0500 Content-Type: text/plain; charset="us-ascii" From: Rajarshi Guha Reply-To: rajarshi@presidency.com To: chemistry@ccl.net Subject: babel's mol format & hyperchem mol format Date: Mon, 10 Feb 2003 17:48:49 -0500 X-Mailer: KMail [version 1.4] MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Message-Id: <200302101748.49914.rajarshi@presidency.com> -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi, it seems that the MDL mol format generated by Babel is not the same as that generated by Hyperchem. Doesanybody have a reference to the details of the MDL mol file format generated by Hyperchem? Thanks, - -- - ------------------------------------------------------------------- Rajarshi Guha GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE - ------------------------------------------------------------------- All science is either physics or stamp collecting. -- Ernest Rutherford -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (GNU/Linux) iD8DBQE+SCxRG7nmNJuHVu4RAovPAKC3SpP+GH504iWt0w+T3Eu+vGAQvQCgjRZg nrE5gnmWxKU/NWFxxZ9cUeI= =byWH -----END PGP SIGNATURE----- From chemistry-request@server.ccl.net Mon Feb 10 20:22:12 2003 Received: from ks.uiuc.edu ([130.126.120.73]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1B1MCI05751 for ; Mon, 10 Feb 2003 20:22:12 -0500 Received: from detroit.ks.uiuc.edu (detroit.ks.uiuc.edu [130.126.120.135]) by ks.uiuc.edu (8.11.2/8.11.2) with ESMTP id h1B1LpV25462; Mon, 10 Feb 2003 19:21:51 -0600 (CST) Received: from localhost (emad@localhost) by detroit.ks.uiuc.edu (8.9.3+Sun/8.9.1) with ESMTP id TAA16545; Mon, 10 Feb 2003 19:21:51 -0600 (CST) X-Authentication-Warning: detroit.ks.uiuc.edu: emad owned process doing -bs Date: Mon, 10 Feb 2003 19:21:51 -0600 (CST) From: Emad Tajkhorshid To: computational Chemistry List cc: Summer School 2003 Subject: Summer School on Theoretical and Computational Biophysics Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Summer School on Theoretical and Computational Biophysics http://www.ks.uiuc.edu/Training/SumSchool03/ Application Deadline: April 2, 2003 The Theoretical and Computational Biophysics Group, an NIH Resource for Macromolecular Modeling and Bioinformatics (www.ks.uiuc.edu) at the University of Illinois at Urbana-Champaign (www.uiuc.edu), will organize a "Summer School on Theoretical and Computational Biophysics" to be held June 2 to June 13, 2003 at the Beckman Institute of the University of Illinois at Urbana-Champaign. The school will explore a wide range of physical models and computational approaches for the simulation of biological systems. The course will be based on case studies including the properties of membranes, mechanism of molecular motors, trafficking in the living cell through water and ion channels, signaling pathways, visual receptors, and photosynthesis. Physical concepts, mathematical techniques, and computational methods required will be introduced, including force fields and algorithms used in molecular modeling, molecular dynamics simulations on parallel computers, steered molecular dynamics simulations, and combined quantum mechanical - molecular mechanical calculations. The summer school is designed for graduate students and postdoctoral researchers in computational and/or biophysical fields who seek to extend their research skills to include computational and theoretical expertise, as well as other researchers interested in theoretical and computational biophysics. Campus rooms and all course materials will be provided at no charge. The registration fee is $50 for students and $100 for all other applicants. Due to space and equipment constraints, the program is limited to 80 participants. The deadline for registration is April 2, 2003. For further information and online registration, go to http://www.ks.uiuc.edu/Training/SumSchool03/ We are looking forward to receiving your application. Summer School Organizers From chemistry-request@server.ccl.net Tue Feb 11 08:43:08 2003 Received: from sgofims02.ccs.ppg.com ([141.189.251.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1BDh7p32192 for ; Tue, 11 Feb 2003 08:43:08 -0500 Received: by sgofims02.ccs.ppg.com with Internet Mail Service (5.5.2653.19) id <1WXZ3JKZ>; Tue, 11 Feb 2003 08:43:07 -0500 Message-ID: <3251EC702A37B9458A01D917C3D3B389034F8A@sgofusr20.nac.ppg.com> From: "Deng, Jun" To: "'chemistry@ccl.net'" Subject: orientation axis Date: Tue, 11 Feb 2003 08:43:01 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="ISO-8859-1" Dear all: May I ask your opinion on calculating and displaying orientation axis (or long axis??) given a molecule? Thank you Jun Deng From chemistry-request@server.ccl.net Tue Feb 11 10:53:01 2003 Received: from cuces.unisi.it ([193.205.4.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1BFr1p04325 for ; Tue, 11 Feb 2003 10:53:01 -0500 Received: from CONVERSION-DAEMON.unisi.it by unisi.it (PMDF V6.1-1 #30546) id <01KSBHLM060G0036SC@unisi.it> for chemistry@ccl.net; Tue, 11 Feb 2003 16:52:56 +0100 (MET) Received: from unisi.it (ccmaol10.chim.unisi.it [172.16.29.96]) by unisi.it (PMDF V6.1-1 #30546) with ESMTPA id <01KSBHLGOFUW0031VD@unisi.it> for chemistry@ccl.net; Tue, 11 Feb 2003 16:52:53 +0100 (MET) Date: Tue, 11 Feb 2003 16:46:20 +0100 From: "Nicolas Ferre'" Subject: MOLCAS: Mulliken charges & oscillator strengths Sender: ferre@unisi.it To: chemistry@ccl.net Message-id: <3E491ACC.17A2232E@unisi.it> Organization: Universita` di Siena MIME-version: 1.0 X-Mailer: Mozilla 4.78iC-CCK-MCD [en_US] (X11; U; AIX 5.1) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: en Dear all, I have a question relative to the calculation of oscillator strengths and Mulliken charges at the MS-CASPT2 level. If I understand well, the oscillator strengths are calculated using PMCAS functions (as written in CPL 288 (1998)) and MS-CASPT2 energies. First question: why it not possible to use directly the MS-CASPT2 functions ? Moreover, I am not sure of the procedure for calculating the Mulliken charges (as obtained in the CASPT2 module output). Are also used the PMCAS functions ? Or are they MS-CASPT2 functions ? I really would appreciate any explanations, because I get some opposite results when I want to compare these two properties (to decide if a state is ionic or covalent) ! Best regards. -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Nicolas FERRE' (PhD) phone/fax : +39-0577-234278 Dipartimento di Chimica Universita` di Siena mailto:ferre@unisi.it via Aldo Moro 53100 SIENA (Italia) http://ccmaol1.chim.unisi.it/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From chemistry-request@server.ccl.net Tue Feb 11 11:52:04 2003 Received: from amnapsmtp01.bp.com ([208.251.247.82]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1BGq3p06073 for ; Tue, 11 Feb 2003 11:52:04 -0500 Received: from amnapav002.nap.am.bp.com (inetgate11.bp.com [63.118.26.162]) by amnapsmtp01.bp.com (Switch-3.0.0/Switch-3.0.0) with SMTP id h1BGtRCi015805 for ; Tue, 11 Feb 2003 10:55:27 -0600 (CST) Received: from 149.178.200.224 by amnapav002.nap.am.bp.com (InterScan E-Mail VirusWall NT); Tue, 11 Feb 2003 10:51:09 -0600 Received: by AMNAPX4 with Internet Mail Service (5.5.2653.19) id <1V56ZHDH>; Tue, 11 Feb 2003 10:51:13 -0600 Message-ID: <21767B44B03F89458DB32821B57451AD013115A5@bp1napex002.bp1.ad.bp.com> From: "Golab, Joseph T" To: "'CHEMISTRY@ccl.net'" Subject: Calculation of Acidities as a function of temperature and concent ration Date: Tue, 11 Feb 2003 10:51:01 -0600 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Hello: My question is what is the "best" procedure (including steps & software) for calculating acidity as a function of temperature (0C -- 200C) and concentration? For example, a typical solution would be a mixture of Acetic Acid & Water with a salt (assume it is dissolved). How accurate are these methods? Does one need experimental results to calibrate the calculations? Really, any suggestions or help would be very much appreciated. Thank you very much. Joe ________________________________________________________________ Joseph T. Golab Phone: +1 (630) 961-7878 BP Naperville Complex, C-7 Fax: +1 (630) 420-4382 150 W. Warrenville Rd e-mail: GolabJT@BP.com Naperville, IL 60563 SOCON: 231 From chemistry-request@server.ccl.net Tue Feb 11 12:34:24 2003 Received: from hermes.bmc.uu.se ([130.238.39.245]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1BHYOp07544 for ; Tue, 11 Feb 2003 12:34:24 -0500 Received: from xray.bmc.uu.se (alpha2.bmc.uu.se [130.238.37.65]) by hermes.bmc.uu.se (Post.Office MTA v3.5.3 release 223 ID# 0-62649U1500L1000S0V35) with ESMTP id se for ; Tue, 11 Feb 2003 18:34:17 +0100 Received: from localhost (isabella@localhost) by xray.bmc.uu.se (8.11.6/8.8.7) with ESMTP id h1BHMeG18464 for ; Tue, 11 Feb 2003 18:22:40 +0100 Date: Tue, 11 Feb 2003 18:22:40 +0100 (CET) From: Isabella Feierberg To: chemistry@ccl.net Subject: average MD structures Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, we would like to create average structures from MD trajectories using internal coordinates rather than averaging over Cartesian coordinates. Does anyone know of any program that can do this for us? We use the common dcd trajectory format. Best regards Isabella ----------------------------------------------------------------------- Isabella Feierberg Dep. of Cell and Molecular Biology Uppsala University, Biomedical Center Box 596, S-751 24 UPPSALA, Sweden tel: +46 - 18 - 471 50 56 fax: +46 - 18 - 53 69 71 http://xray.bmc.uu.se/~aqwww ----------------------------------------------------------------------- From chemistry-request@server.ccl.net Tue Feb 11 17:32:27 2003 Received: from cornell.edu ([132.236.56.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1BMWQx03149 for ; Tue, 11 Feb 2003 17:32:26 -0500 Received: from cornell.edu (sleepy.ccmr.cornell.edu [128.84.241.118]) by cornell.edu (8.9.3/8.9.3) with ESMTP id RAA11535 for ; Tue, 11 Feb 2003 17:32:16 -0500 (EST) Sender: cc236@cornell.edu Message-ID: <3E4979F0.3A496822@cornell.edu> Date: Tue, 11 Feb 2003 17:32:16 -0500 From: Connie Chang X-Mailer: Mozilla 4.79 [en] (X11; U; Linux 2.4.18-10smp i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: convergence difficulties with GAMESS and PM3 method Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi -- I have a 140 atom molecule and I'm using PM3 on it. I've used COOR=UNIQUE and GAMESS seems to correctly reconstruct the molecule based on the symmetrically unique atoms I give it, but it dies in convergence. I have changed the max number of steps to 200 and increased the time limit to 20 minutes. On gaussian, a similar system converged in about 11 minutes. I've included the relevant part of the log file as well as my input. Input: ! EXAM23. ! semiempirical calculation, using the MOPAC/GAMESS combo ! C140, neutral, RHF wavefunctions ! $CONTRL MAXIT=200 SCFTYP=RHF RUNTYP=OPTIMIZE COORD=UNIQUE ICHARG=0 MULT=1 $END $SYSTEM TIMLIM=20 MWORDS=150 $END $BASIS GBASIS=PM3 $END $DATA C140 test...semiempirical models Cnh 2 ***atom specificiation*** And the output I get: NUCLEAR ENERGY = 3040.7430974840 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF STEP= 3178280 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -76.778068024 -76.778068024 1.257051368 0.000000000 2 1 0 -38.289475039 38.488592985 1.857634685 0.000000000 3 2 0 780.350720056 818.640195095 1.999973409 0.000000000 4 3 0 980.355446048 200.004725992 1.999990110 0.000000000 5 4 0 843.884948956 -136.470497092 1.999990976 0.000000000 6 5 0 984.742347206 140.857398250 1.999990976 0.000000000 7 6 0 843.863672747 -140.878674459 1.999990988 0.000000000 8 7 0 984.755984770 140.892312023 1.999990988 0.000000000 9 8 0 843.863529497 -140.892455273 1.999990989 0.000000000 10 9 0 984.755523393 140.891993896 1.999990989 0.000000000 11 10 0 843.863499459 -140.892023934 1.999990989 0.000000000 12 11 0 984.755453179 140.891953721 1.999990989 0.000000000 13 12 0 843.863493818 -140.891959361 1.999990989 0.000000000 14 0 0 984.755441308 140.891947489 1.999974020 0.000000000 15 1 0 169.463522486 -815.291918821 1.999946969 0.000000000 16 2 0 457.533116772 288.069594285 1.999963404 0.000000000 17 3 0 603.298480482 145.765363710 1.999989571 0.000000000 18 4 0 847.510677991 244.212197509 1.999990047 0.000000000 19 5 0 805.969760494 -41.540917497 1.999991650 0.000000000 20 6 0 979.330336367 173.360575873 1.999991670 0.000000000 ....... ........ 178 1 0 148.463864386 -839.540700887 1.999959263 0.000000000 179 2 0 534.479233063 386.015368676 1.999976151 0.000000000 180 3 0 464.163776551 -70.315456512 1.999990524 0.000000000 181 0 0 986.773651038 522.609874487 1.999946226 0.000000000 182 1 0 471.503940149 -515.269710889 1.999905857 0.000000000 183 2 0 677.038883108 205.534942958 1.999986757 0.000000000 SCF IS UNCONVERGED, TOO LITTLE TIME LEFT TIME TO FORM FOCK OPERATORS= 24.2 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 1128.4 SECONDS ( 6.2 SEC/ITER) FINAL R-PM3 ENERGY IS 0.0000000000 AFTER 183 ITERATIONS ------------ EIGENVECTORS ------------ ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1168.46 TOTAL CPU TIME = 1204.0 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1318.2 SECONDS, CPU UTILIZATION IS 91.33% 1 ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Feb 6 17:01:14 2003 3179960 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.01 TOTAL CPU TIME = 1204.0 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1318.2 SECONDS, CPU UTILIZATION IS 91.33% *** ERROR TERMINATION *** IN COMPUTE PROCESS 0 0 WORDS, CPU= 0.0 SECONDS. Any thoughts? Thanks. Connie From chemistry-request@server.ccl.net Tue Feb 11 18:26:19 2003 Received: from mserv.itpa.lt ([193.219.53.20]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1BNQIx04605 for ; Tue, 11 Feb 2003 18:26:19 -0500 Received: from mserv.itpa.lt (localhost [127.0.0.1]) by mserv.itpa.lt (8.12.6/8.12.6) with ESMTP id h1BNQITl007444 for ; Wed, 12 Feb 2003 01:26:18 +0200 (EET) (envelope-from tamulis@mserv.itpa.lt) Received: from localhost (tamulis@localhost) by mserv.itpa.lt (8.12.6/8.12.6/Submit) with ESMTP id h1BNQHEl007441 for ; Wed, 12 Feb 2003 01:26:17 +0200 (EET) Date: Wed, 12 Feb 2003 01:26:17 +0200 (EET) From: Arvydas Tamulis To: chemistry@ccl.net Subject: Spin transport programe Message-ID: <20030212012310.D7090-100000@mserv.itpa.lt> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Would you please to advise me spin transport calculation in molecules programe. Best regards, Arvydas Tamulis ******************************************************************* Temporal address until 30 April 2003: Los Alamos National Laboratory Center for Nonlinear Studies P.O. Box 1663, Mail Stop B258 Los Alamos, New Mexico 87545 Work Phone: 1 505 667-7278 Fax: 1 505 665-2659 e-mail: tamulis@cnls.lanl.gov ******************************************************************* From chemistry-request@server.ccl.net Tue Feb 11 14:21:51 2003 Received: from rhodopsin.usask.ca ([128.233.48.10]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1BJLop11852 for ; Tue, 11 Feb 2003 14:21:50 -0500 Received: from pc.chemie.tu-darmstadt.de (localhost.localdomain [127.0.0.1]) by rhodopsin.usask.ca (8.11.6/8.11.6) with ESMTP id h1BJBUi05824 for ; Tue, 11 Feb 2003 13:11:30 -0600 Sender: thomas@localhost.localdomain Message-ID: <3E494AE1.9D1A1894@pc.chemie.tu-darmstadt.de> Date: Tue, 11 Feb 2003 13:11:29 -0600 From: Thomas Exner X-Mailer: Mozilla 4.78 [en] (X11; U; Linux 2.4.8-34.1mdk i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Link atoms in QM/MM Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers: Could anybody please point me to resources, where I can find basis set parameters used for nonhydrogen link atoms (pseudohalogen atoms) in QM/MM calculations, or to references, how such parameters can be derived. Thank you very much. Best whishes. Thomas -- ____________________________________________________________________ Dr. Thomas Exner Computational, Theoretical & Mathematical Chemistry Department of Chemistry University of Saskatchewan 110 Science Place 431 Edmund Park Saskatoon, SK, S7N 5C9 Saskatoon, SK, S7H 0Z4 Canada Canada phone: +1-306-966-4717 +1-306-382-5397 fax: +1-306-966-4730 Department of Physical Chemistry Physical Chemistry I Darmstadt University of Technology (TUD) Petersenstr. 20 Auf der Marienhoehe 5 64287 Darmstadt 64297 Darmstadt Germany Germany phone: +49-6151-16 2398 +49-6151-537165 fax: +49-6151-16 4298 e-mail: exner@pc.chemie.tu-darmstadt.de texner@gmx.net WWW: http://www.pc.chemie.tu-darmstadt.de/staff/exner/ ____________________________________________________________________