From HILAL2@FRCU.EUN.EG Sat Jan 11 03:15:30 1997 Received: from FRCU.EUN.EG for HILAL2@FRCU.EUN.EG by www.ccl.net (8.8.3/950822.1) id CAA23194; Sat, 11 Jan 1997 02:16:16 -0500 (EST) From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01IE2XWDESGG000FC4@FRCU.EUN.EG>; Sat, 11 Jan 1997 09:16:37 O Date: Sat, 11 Jan 1997 09:16:37 +0000 (O) Subject: Saddle point in ab initio To: CHEMISTRY@www.ccl.net Message-id: <01IE2XWDF23M000FC4@FRCU.EUN.EG> X-VMS-To: IN%"CHEMISTRY@www.ccl.net" X-VMS-Cc: HILAL2 MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I would like to express me deepest thanks and gratitude to anyone supports me an one example of saddle point in ab initio(input file). From hinsen@lmspc2.ibs.fr Sat Jan 11 12:15:34 1997 Received: from ibs.ibs.fr for hinsen@lmspc2.ibs.fr by www.ccl.net (8.8.3/950822.1) id LAA24447; Sat, 11 Jan 1997 11:52:00 -0500 (EST) Received: from lmspc2.ibs.fr (hinsen@lmspc2.ibs.fr [192.134.36.142]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id RAA06996; Sat, 11 Jan 1997 17:53:13 +0100 Received: (from hinsen@localhost) by lmspc2.ibs.fr (8.8.4/8.8.4) id RAA22877; Sat, 11 Jan 1997 17:50:43 +0100 Date: Sat, 11 Jan 1997 17:50:43 +0100 Message-Id: <199701111650.RAA22877@lmspc2.ibs.fr> From: Konrad Hinsen To: lawson@argus.cem.msu.edu CC: chemistry@www.ccl.net In-reply-to: <199701101842.NAA15447@bohr.cem.msu.edu> (lawson@argus.cem.msu.edu) Subject: Re: CCL:viewmol question????? > I am having trouble running the viewmol binary: You are not alone... > 'ldd viewmol' > > gives > > 'libXm.so.2 => not found' > > It seems the binary file also requires $Motif :( since the libs True. I tried lesstif, which left me with the problem of an incompatible libtiff. When I finally had everything, I could start viewmol, but it would crash immediately. I contacted the author, who replied that there were several similar complaints, and that he would release a fully static Linux binary soon. That ought to solve all problems, at the cost of a much bigger executable file. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From Alan.Shusterman@directory.Reed.EDU Sat Jan 11 18:15:37 1997 Received: from reed.edu for Alan.Shusterman@directory.Reed.EDU by www.ccl.net (8.8.3/950822.1) id SAA25713; Sat, 11 Jan 1997 18:01:40 -0500 (EST) Received: from isis.Reed.EDU [134.10.2.1 no identification] by reed.edu (/\oo/\ Smail3.1.29.1osf1 #29.2) id ; Sat, 11 Jan 97 15:01 PST Message-id: <2360954@isis.Reed.EDU> Date: 12 Jan 97 15:01:34 PST From: Alan.Shusterman@directory.Reed.EDU (Alan Shusterman) Subject: IP calculation To: chemistry@www.ccl.net Dear CCL, I'm trying to calculate "accurate" vertical ionization potentials for small organic molecules (alkene, alcohol, amine). Can you provide any literature refs that would compare the accuracy of HF, MP2, and/or DFT (L and NL) methods? Also, I want to make sure that I'm calculating the vertical IP correctly. I am optimizing the geometry of the neutral molecule. I then calculate the energy of the ground state radical cation at this geometry, and the ZPE of the neutral at this geometry. IP(vert) is then given by E(rad cat) - E(neut) - ZPE. Is this right? Send me your answer directly, tnx. Alan Shusterman alan@reed.edu Department of Chemistry Portland, OR 97202