From owner-chemistry@ccl.net Mon Aug 3 08:10:01 2015 From: "Torsten Bruhn torsten.bruhn*uni-wuerzburg.de" To: CCL Subject: CCL: SpecDis 1.63 has been released Message-Id: <-51559-150803063714-25194-mN1jBFwbHcoqr9tDQ0xO2w-$-server.ccl.net> X-Original-From: "Torsten Bruhn" Date: Mon, 3 Aug 2015 06:37:13 -0400 Sent to CCL by: "Torsten Bruhn" [torsten.bruhn/./uni-wuerzburg.de] Hi all, we released a new version of SpecDis, a tool to compare results of CD calculations with experimental measurements. Now not only ECD/UV or ORD results are supported but also comparisons of VCD/IR spectra. In addition we made some bugfixes and updated the interface to gnuplot to work in combination with version 5.0 and higher. Currently SpecDis is available for Windows 7 (and higher) or Linux GTK2 O/S. For details have a look at www.goo.gl/UvnBh0 Cheers, Torsten From owner-chemistry@ccl.net Mon Aug 3 08:45:01 2015 From: "Jan H Jensen jhjensen() chem.ku.dk" To: CCL Subject: CCL: Computational Chemistry Highlights: July issue Message-Id: <-51560-150803073259-19828-SeJ9tFt3NUkDlIwi70iy1Q ~ server.ccl.net> X-Original-From: "Jan H Jensen" Date: Mon, 3 Aug 2015 07:32:58 -0400 Sent to CCL by: "Jan H Jensen" [jhjensen]^[chem.ku.dk] The July issue of Computational Chemistry Highlights is out. http://www.compchemhighlights.org/2015_07_01_archive.html CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen: Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method http://www.compchemhighlights.org/2015/07/simulations-of-chemical-reactions- with.html On the tunneling instability of a hypercoordinated carbocation http://www.compchemhighlights.org/2015/07/on-tunneling-instability-of.html Inverted Carbon Geometries: Challenges to Experiment and theory http://www.compchemhighlights.org/2015/07/inverted-carbon-geometries- challenges.html Computational and Experimental Investigations of the Formal Dyotropic Rearrangements of Himbert Arene/Allene Cycloadducts http://www.compchemhighlights.org/2015/07/computational-and-experimental.html Interested in more? There are many ways to subscribe to CCH updates. http://www.compchemhighlights.org/p/get-cch-updates.html Also, for your daily computational chemistry fix subscribe to Computational Chemistry Daily https://paper.li/janhjensen/1416314690 From owner-chemistry@ccl.net Mon Aug 3 20:42:01 2015 From: "John McKelvey jmmckel-.-gmail.com" To: CCL Subject: CCL: ZINDO data formats Message-Id: <-51561-150803204050-8417-nZvo4YgxuPBLulvEAcQ1hQ*server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=047d7b86eeae6f5cb4051c718975 Date: Mon, 3 Aug 2015 19:40:46 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel%x%gmail.com] --047d7b86eeae6f5cb4051c718975 Content-Type: text/plain; charset=UTF-8 Hello.. Does anyone have a code to create a complete CI-input file for Zerner's original ZINDO program? Thanks! John -- John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5302 jmmckel++gmail.com --047d7b86eeae6f5cb4051c718975 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hello..

Does anyone have a code to crea= te a complete CI-input file for Zerner's original ZINDO program?
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Thanks!

John
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J= ohn McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
63= 6-294-5302
jmmcke= l++gmail.com
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