From owner-chemistry@ccl.net Thu Sep 19 12:23:00 2013 From: "Francisco Nu ez Zarur franuz21,gmail.com" To: CCL Subject: CCL:G: Electrostatic potencial difference maps Message-Id: <-49184-130919122153-25458-G2JX8K8FaARCqplpaRFCnw^-^server.ccl.net> X-Original-From: "Francisco Nu ez Zarur" Date: Thu, 19 Sep 2013 12:21:52 -0400 Sent to CCL by: "Francisco Nu ez Zarur" [franuz21%gmail.com] Dear users. I was wondering if it is possible to add or substract two surfaces (electron density, electrostatic potential and so on) for two different molecules. That is, I want to map the electronic cloud difference between a metal-ligand adduct and the separate species (metal and ligand). It is possible to do it with Gaussian? Thanks in advance to all.. Francisco From owner-chemistry@ccl.net Thu Sep 19 12:57:00 2013 From: "=?iso-8859-2?Q?Wojtek_P=B3onka?= w.plonka++fqs.pl" To: CCL Subject: CCL: SCIGRESS - Computational chemistry software for experimentalists and teaching Message-Id: <-49185-130919100244-18159-1U52jl18zZpD/I4U4o7SQQ]=[server.ccl.net> X-Original-From: =?iso-8859-2?Q?Wojtek_P=B3onka?= Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-2" Date: Thu, 19 Sep 2013 14:02:32 +0000 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-2?Q?Wojtek_P=B3onka?= [w.plonka^fqs.pl] Dear All, Let me have the pleasure to announce that new version of SCIGRESS has just been released. SCIGRESS is molecular design and modeling software designed with experimental chemists in mind. A state-of-the-art molecular builder and visualizer enables the researcher to build novel structures using a multi-function tool palette. Calculations of various chemical and physical properties are possible, as well as reaction modeling. SCIGRESS has the unique ability to apply a wide range of computational models, from molecular mechanics through quantum electronic structure techniques to all types of molecular systems, from organic molecules, to inorganics, polymers, materials systems (metals, oxides, ceramics, semiconductors), and whole proteins, including quantum docking for drug design. Moreover, SCIGRESS seamlessly integrates with GAMESS US and Amsterdam Density Functional software, allowing you to run ab initio and DFT calculations directly from SCIGRESS's GUI. SCIGRESS is a successor of Scigress Explorer (CAChe) and Materials Explorer and integrates both programs into one powerful suite. SCIGRESS continues CAChe's legacy of user friendly molecular modeling package with many improvements, including even more intuitive GUI, property rather than computational method oriented and higher quality graphics. Whether someone teaches computational chemistry, uses computational chemistry for research purposes, or has no experience with computational chemistry at all, SCIGRESS will save time and efforts. For more information please have a look at: http://www.scigress.com/ It might be of interest for you to have a look at the e-book "Teaching with SCIGRESS" which includes a set of exercises that serve as an introduction to applications of computational chemistry for students: www.fqs.pl/download/Scigress/Teaching_with_SCIGRESS.zip Kindest regards, -- Wojciech Plonka Senior Scientist, Computational Chemistry and Life Science Group FQS Poland Sp. z o.o. (Fujitsu Group), ul. Parkowa 11, 30-538 Krakow, Poland Phone: (+48) 12 429 4345 Mobile: (+48) 666 010 306 Fax: (+48 )12 429 6124 Email: w.plonka[A]fqs.pl URL: www.fqs.pl