From chemistry-request@server.ccl.net Fri Oct 29 03:35:00 1999 Received: from mail.anrb.ru ([62.76.11.150]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA04176 for ; Fri, 29 Oct 1999 03:32:10 -0400 Received: from mail.anrb.ru (P150 [62.76.11.202]) by mail.anrb.ru with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.1960.3) id V28126PL; Fri, 29 Oct 1999 13:03:01 +0500 Date: Fri, 29 Oct 1999 13:18:42 +0500 From: "Ilfir R. Ramazanov" X-Mailer: The Bat! (v1.036) S/N 0 Reply-To: "Ilfir R. Ramazanov" Organization: Institute of Petrochemistry and Catalysis,Ufa,Russia Priority: Normal Message-ID: <7554.991029@anrb.ru> To: chemistry@ccl.net Subject: Semi-empirical parametrization Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLer, Is there a standard routine for an element parametrization for MOPAC? I had an experience with a mixed Monte Carlo + DFP approach but I don't know are there standard methods. Best regards, Ilfir R. Ramazanov, Ph.D., Laboratory of Catalytic Synthesis Institute of Petrochemistry and Catalysis, pr. Oktyabrya, 141, Ufa, 450075, Russia. mailto:elf@anrb.ru Visit my homepage and find some QC software http://members.tripod.com/~ChemELF Visit our lab web page http://organomet.cjb.net 29.10.1999 13:09 From chemistry-request@server.ccl.net Fri Oct 29 04:23:02 1999 Received: from mail.rwth-aachen.de (mail.RWTH-Aachen.DE [137.226.144.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA04511 for ; Fri, 29 Oct 1999 04:23:02 -0400 Received: from ac.rwth-aachen.de (pae102.ac.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-12 #D3869) with ESMTP id <01JHPBMCNN96000197@mail.rwth-aachen.de> for CHEMISTRY@ccl.net; Fri, 29 Oct 1999 10:12:38 +0200 Date: Fri, 29 Oct 1999 10:09:38 +0200 From: Krzysztof Radacki Subject: Summary: negative frequencies in frozzen structure Sender: krzys@mail.rwth-aachen.de To: CCL Message-id: <38195642.65173491@ac.rwth-aachen.de> Organization: Inst. Inorg. Chem., RWTH Aachen, Germany MIME-version: 1.0 X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.5-15 i586) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en I was asked to summarize so here it is: only one answer from Christoph van Wullen "If you have an un-optimised geometry (this is the case if you freeze a geometrical parameter at some value), then a frequency calculation makes no sense, except perhaps in the space orthogonal to the frozen coordinate." Krzysztof Radacki _________________------------------------------------------------ ----------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ----------------------------------------------------------------- From chemistry-request@server.ccl.net Fri Oct 29 09:28:51 1999 Received: from fisica.df.ufpe.br (fisica.df.ufpe.br [150.161.3.100]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA06771 for ; Fri, 29 Oct 1999 09:28:46 -0400 Received: from beta.df.ufpe.br (beta.df.ufpe.br [150.161.3.250]) by fisica.df.ufpe.br (8.9.3/8.9.3) with SMTP id KAA10880 for ; Fri, 29 Oct 1999 10:24:17 -0300 (EST) (envelope-from demetrio@beta.df.ufpe.br) Received: from localhost by beta.df.ufpe.br (SMI-8.6/SMI-SVR4) id LAA07382; Fri, 29 Oct 1999 11:05:59 -0200 Date: Fri, 29 Oct 1999 11:05:59 -0200 (EDT) From: Demetrio X-Sender: demetrio@beta To: CHEMISTRY@ccl.net Subject: Compiling G94 under Alpha-Server 4100 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers I just compiled G94 in a alpha-server 4100 and when I tried to run the program I get the following message: root@numerica[90]:g94 t2cis321gp3 Unaligned access pid=12461 va=0x140015024 pc=0x120066ca0 ra=0x120063a74 inst=0xb4510000 Erroneous write. write -1 instead of 8192 Write error in NtrExt1: File too large sh: 12461 Memory fault Does anybody knows what is causing that problem and what's the solution? Best regards, Demetrio Filho From chemistry-request@server.ccl.net Fri Oct 29 20:59:59 1999 Received: from neon.chem.ucla.edu (neon.chem.ucla.edu [128.97.35.251]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA10830 for ; Fri, 29 Oct 1999 20:59:58 -0400 Received: from localhost (yunfeng@localhost) by neon.chem.ucla.edu (8.8.0/8.8.0) with SMTP id SAA27612 for ; Fri, 29 Oct 1999 18:03:55 -0700 (PDT) X-Authentication-Warning: neon.chem.ucla.edu: yunfeng owned process doing -bs Date: Fri, 29 Oct 1999 18:03:55 -0700 (PDT) From: Yunfeng Hu To: chemistry@ccl.net Subject: solvation calculation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi,everyone I wonder if someone can tell me how I can get solvation energy in the G98 output file of PCM solvation calculation. I mean if it's the DeltaG(solv) itself or I have to find the difference of the HF energy in the solution and gas phase. thanks! Yunfeng