From toukie@zui.unizh.ch Fri Dec 27 09:12:20 1996 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id IAA15610; Fri, 27 Dec 1996 08:35:49 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA14549; Fri, 27 Dec 1996 14:40:47 +0100 Message-Id: <1.5.4.32.19961227133702.00665288@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 27 Dec 1996 14:37:02 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Seeking .wrl converter Cc: chminf-l@iubvm.ucs.indiana.edu Dear Colleagues; I am seeking a utility compatible with Windows 95 that will enable me to take a chemical structure saved in one of the common chemical structure formats (.ent, .mol2, etc.) and convert it to a virtual reality .wrl file so that I may view it using the "live3d" plug-in that accompanies Netscape 3.0. If you can help me, kindly contact me _directly_ at toukie@zui.unizh.ch Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Inst. f. orale Mikrobiol. u. allg. Immunol. Zent. f. Zahn-, Mund- u. Kieferheilkd. der Univ. ZH Plattenstr. 11 Postfach CH-8028 ZH 7 toukie@zui.unizh.ch From ccluser@chu.chem.nthu.edu.tw Fri Dec 27 10:25:29 1996 Received: from chu.chem.nthu.edu.tw for ccluser@chu.chem.nthu.edu.tw by www.ccl.net (8.8.3/950822.1) id JAA15774; Fri, 27 Dec 1996 09:39:29 -0500 (EST) From: Received: by chu.chem.nthu.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA21351; Fri, 27 Dec 1996 21:30:10 +0800 Message-Id: <9612271330.AA21351@chu.chem.nthu.edu.tw> Subject: BH&HLYP in G94? To: CHEMISTRY@www.ccl.net Date: Fri, 27 Dec 96 21:30:09 TAIST X-Mailer: ELM [version 2.4dev PL17] Dear all, I tried to use the functional BH&HLYP of DFT in G94, but it did not work. And I saw the explaination of this functional in G94.OLD/bsd/l1.hlp. So, I think it must have something wrong in my input file. Please check for me. Any reply will be appreciate! The followings are the input and output file I got, input: 1 $rungaussian 2 %chk=hcooh-h2-ts-dft-bh 3 #n bhandhlyp/6-31g** scf=direct optcyc=5 4 scfcyc=100 opt=(ts,noeigen,z-matrix) test 5 6 -------hcooh-h2-ts-dft-bh------- 7 8 0 1 9 C 10 O 1 r1 11 O 1 r2 2 a1 12 H 1 r3 3 a2 2 d1 13 H 3 r4 1 a3 4 d2 14 15 r1=1.1760 16 r2=1.2600 17 r3=1.4470 d 18 r4=1.3079 d 19 a1=147.0 20 a2=99.16 21 a3=68.33 22 d1=180.0 23 d2=0.0 output: Gaussian 94: IBM-RS6000-G94RevB.1 16-Apr-1995 27-Dec-1996 ********************************************** %chk=hcooh-h2-ts-dft-bh ---------------------------------------------------------------------- #n bhandhlyp/6-31g** scf=direct optcyc=5 scfcyc=100 opt=(ts,noeigen,z-matrix) test ---------------------------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. #N BHANDHLYP/6-31G** SCF=DIRECT OPTCYC=5 SC ' Last state="GCL" TCursr= 2897 LCursr= 3 Error termination via Lnk1e in /Exp/proj/p002/g94/l1.exe. Job cpu time: 0 days 0 hours 0 minutes .1 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1 bsh: 12730 Memory fault: A memory image file is created as "core". ===================================================================== Chiu-Ling Lin | E-mail: lin@chu.chem.nthu.edu.tw Department of chemistry | National Tsing Hua University | Phone: 886-35-721634 Hsinchu, Taiwan 30043 | Fax: 886-35-711082 ===================================================================== From unipune.ernet.in!gadre@iucaa.ernet.in Fri Dec 27 14:12:23 1996 Received: from sangam.ncst.ernet.in for unipune.ernet.in!gadre@iucaa.ernet.in by www.ccl.net (8.8.3/950822.1) id NAA16687; Fri, 27 Dec 1996 13:48:30 -0500 (EST) Received: (from root@localhost) by sangam.ncst.ernet.in (8.7.5) id AAA17843 for CHEMISTRY@www.ccl.net; Sat, 28 Dec 1996 00:22:31 +0530 (GMT+05:30) >Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA06269; Fri, 27 Dec 96 09:59:19+050 Received: from iucaa by sangam.ncst.ernet.in; Sat, 28 Dec 1996 00:22 GMT Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA06269; Fri, 27 Dec 96 09:59:19+050 Received: by unipune.ernet.in (5.0/SMI-SVR4.1.0) id AA11318; Fri, 27 Dec 1996 09:54:26 +0500 Date: Fri, 27 Dec 1996 09:54:26 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9612271454.AA11318@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Ion pairs Cc: gadre@unipune.ernet.in Content-Type: text Dear Sirs: We have recently developed a topography based technique (simple but elegant) for studying ion-pair formation. The system can be organic, inorganic or biological. We would like to test it on some real-life problems. Potential collaborators are welcome to write to us. Thanks...........................Shridhar R. Gadre