From kckyung@munhak.inha.ac.kr Fri May 3 01:50:32 1996 Received: from garam.kreonet.re.kr for kckyung@munhak.inha.ac.kr by www.ccl.net (8.7.1/950822.1) id BAA15818; Fri, 3 May 1996 01:23:47 -0400 (EDT) Received: from nms.inha.ac.kr ([165.246.10.2]) by garam.kreonet.re.kr (8.6.9H1/8.6.12) with SMTP id NAA18768 for ; Fri, 3 May 1996 13:45:34 +0900 Received: from munhak.inha.ac.kr by nms.inha.ac.kr (4.1/NMS-MX-1.0) id AA22921; Fri, 3 May 96 13:46:12 KST Received: from [165.246.150.157] by munhak.inha.ac.kr (AIX 3.2/UCB 5.64/4.03) id AA07895; Fri, 3 May 1996 08:44:16 -0500 Date: Fri, 3 May 1996 08:44:16 -0500 Message-Id: <9605031344.AA07895@munhak.inha.ac.kr> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: kckyung@munhak.inha.ac.kr (Chan Kyung Kim) Subject: Compiler Error of RS6000 Dear Computational Chemists: Recently I purchased MOPAC 93 from QCPE and tried to compile it on my IBM RS6000-590 workstation(O/S version 3.2.5 and Fortran compiler version 3.2). During the compilation I got the following error message; 1500-004 (U) INTERNAL COMPILER ERROR while compiling mepmap. Compilation ended. Contact your Service Representative and provide the following information: GRARNN: gr383 is used before it is defined. 1501-511 Compilation failed for the file TEMP.f. Could somebody tell me the reason for this error message and how to solve this problem? Is this well-known bug of IBM fortran compiler? This is because I had same problem to compile MM2 program and never finished compilation. Thank you for your help in advance. Chan --- Dr. Chan Kyung Kim Assistant Professor Department of Chemistry Inha University Inchon, Korea 402-751 (TEL) 82-32-860-7684 (FAX) 82-32-867-5604 (e-mail) kckyung@munhak.inha.ac.kr From owner-chemistry@ccl.net Fri May 3 03:50:32 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id DAA16531; Fri, 3 May 1996 03:09:21 -0400 (EDT) Received: from anugpo.anu.edu.au for Anthony.Scott@anu.edu.au by bedrock.ccl.net (8.7.1/950822.1) id DAA23249; Fri, 3 May 1996 03:09:18 -0400 (EDT) Received: from leonard.anu.edu.au (aps501@leonard.anu.edu.au [150.203.2.15]) by anugpo.anu.edu.au (8.6.12/8.6.12) with ESMTP id RAA13139 for ; Fri, 3 May 1996 17:09:09 +1000 From: Anthony P Scott Received: (aps501@localhost) by leonard.anu.edu.au (8.6.12/8.6.12) id RAA04901; Fri, 3 May 1996 17:09:07 +1000 Date: Fri, 3 May 1996 17:09:06 +1000 (EST) To: chemistry@ccl.net Subject: units conversion for magnetic and electric quantities Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am collaborating with a colleague in determining various magnetic and electric properties for some interesting molecules. The calculations, with Gaussian94, yield values that mean nothing to my colleague and he needs them converted to something he can understand (SI units). Hence I would like to know what a unit conversion factor would be for: 1. Magnetic susceptabitities, cgs-ppm --> J Tesla-2 2. Polarizability, Debye (I think) --> Coulomb m2 volt-1 3. Quadrapole, Debye-Angstrom --> Coulomb m2 Any help in this matter will be of great help. Thanks in advance, Tony ______________________________________________________________________________ Dr. Anthony P. Scott, Computational Chemistry Group, Office Ph.: 61-6-249-3573 Research School of Chemistry, Dept. Ph.: 61-6-249-3637 Australian National University, Fax: 61-6-249-0750 Canberra, ACT 0200, Email: Anthony.Scott@anu.edu.au AUSTRALIA. ______________________________________________________________________________ From iok@tpci.eie.ariadne-t.gr Fri May 3 07:50:43 1996 Received: from tpci.eie.ariadne-t.gr for iok@tpci.eie.ariadne-t.gr by www.ccl.net (8.7.1/950822.1) id HAA18094; Fri, 3 May 1996 07:12:17 -0400 (EDT) Message-Id: <199605031112.HAA18094@www.ccl.net> Received: by tpci.eie.ariadne-t.gr (16.8/16.2) id AA00638; Fri, 3 May 96 13:12:24 +0200 From: plucky Subject: help. Looking for To: chemistry@www.ccl.net Date: Fri, 3 May 96 13:12:24 EET Mailer: Elm [revision: 70.30] Dear Netters, Hello to everyone. I apologize for the taken bandwidth. As the subject describes I am looking for some subroutine that does the integral over all space of an STO and the gradient of another STO at another center, ie: Integral( STO(r-R) Grad STO(r),dr^3 ). Theoretically one should be able to do it as the overlap integrals and taking care of the special cases (mainly m=0) but as time presses I would greatly appreciate such a code. My thanks in advance. Ioannis Koutselas From owner-chemistry@ccl.net Fri May 3 08:50:36 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id IAA18622; Fri, 3 May 1996 08:48:35 -0400 (EDT) Received: from cool95.third-wave.com for culmer@debye.dasgroup.com by bedrock.ccl.net (8.7.1/950822.1) id IAA24754; Fri, 3 May 1996 08:48:33 -0400 (EDT) Received: from mailer ([206.31.47.69]) by cool95.third-wave.com (Netscape Mail Server v1.1) with SMTP id AAA50; Thu, 2 May 1996 19:48:03 +0000 X-Sender: culmer@pop.dasgroup.com X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: gadre@cdac.ernet.in From: culmer@debye.dasgroup.com (Chuck Ulmer) Subject: RE: CP correction to BSSE Cc: chemistry@ccl.net Date: Thu, 2 May 1996 19:48:03 +0000 Message-ID: <19960502194803333.AAA50@mailer> >Dear CCL netters : > I have some good starting geometries for weak binary complexes >A...B wherein A and B retain the monomer geometries. Suppose I do full >ab initio optimization with a reasonably good basis set, so that the >monomer geometries of A and B might get distorted, how do go about >calculating the counter poise correction to basis set superposition >error? > Any suggestions/ references are welcome. > Thank you, > >Shridhar Gadre (e-mail : gadre@parcom.ernet.in/ gadre@unipune.ernet.in) I recommend that you take a look at our article in J. Chem. Phys.. Nagy, P. I.; Ulmer, C. W., II; Smith, D. A. J. Chem. Phys. 1995, 102, 6812. We calculated binding energies at the MP4SDTQ level. We corrected for BSSE using the Boys-Bernardi method and applied a seven-point method that takes into consideration the energy effect due to the change of the monomer geometries upon dimerization. Hope this helps, Chuck -- Charles W. Ulmer, II, Ph.D. | voice: (814) 262-9091 The DASGroup, Inc. | fax: (814) 262-9337 325 Beaver Court | email: culmer@dasgroup.com Johnstown, PA 15905-1801 | Contract R&D specialists in computational chemistry, process modeling, synthesis and design of new compounds for organic, bioorganic, polymer and biotechnology. From hoaren@cv.port.ac.uk Fri May 3 11:50:37 1996 Received: from cv.port.ac.uk for hoaren@cv.port.ac.uk by www.ccl.net (8.7.1/950822.1) id KAA19469; Fri, 3 May 1996 10:59:56 -0400 (EDT) From: Received: by cv.port.ac.uk (MX V4.1 VAX) id 77; Fri, 03 May 1996 15:57:32 EDT Date: Fri, 03 May 1996 15:57:32 EDT To: CHEMISTRY@www.ccl.net Message-ID: <009A1C91.B390FBE0.77@cv.port.ac.uk> Subject: QSAR datasets and coordinates Dear CCL'ers, I am attempting to assemble a series of datasets for QSAR purposes. As well as a response variable (e.g. biological activity),and any other measured or calculated descriptors, I am looking for coordinate data because I would like to calculate additional parameters, which are shape (conformation) dependent,for the compounds before performing further analysis (LR,MLR,PLS). Any help is greatly appreciated, Neil Neil Hoare hoaren@cv.port.ac.uk University of Portsmouth U.K. From owner-chemistry@ccl.net Fri May 3 23:50:39 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id XAA23071; Fri, 3 May 1996 23:47:59 -0400 (EDT) Received: from phy.mtu.edu for kxiang@mtu.edu by bedrock.ccl.net (8.7.1/950822.1) id XAA05460; Fri, 3 May 1996 23:47:57 -0400 (EDT) Received: from phyfac1.phy.mtu.edu (phyfac1.phy.mtu.edu [141.219.151.67]) by phy.mtu.edu (8.6.10/8.6.9) with SMTP id XAA16060 for ; Fri, 3 May 1996 23:47:58 -0400 From: Kai-hua Xiang Received: (from kxiang@localhost) by phyfac1.phy.mtu.edu (8.6.10/MTU-1.2) id XAA05593 for chemistry@ccl.net; Fri, 3 May 1996 23:49:22 -0400 Message-Id: <199605040349.XAA05593@phyfac1.phy.mtu.edu> Subject: ECP with point charge background in G92 To: chemistry@ccl.net Date: Fri, 3 May 1996 23:49:21 -0400 (EDT) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Hi, friends, When I put O(2-)(using ECP pseudopotential) in the background of PbWO4 point charge array (around 1000 sites) using Gaussian92, "division by zero " error occurred. Is there anyone who knows where is the problem and how to solve it? Thanks in advance! Kai-hua Xiang kxiang@phy.mtu.edu