From owner-chemistry@ccl.net Sun Nov 27 01:54:00 2016 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor()fluor.quimica.uniovi.es" To: CCL Subject: CCL:G: AIM Message-Id: <-52527-161127013243-12507-DOGG465x07Ux9DaKb1roOQ%server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=utf-8 Date: Sun, 27 Nov 2016 07:24:28 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor===fluor.quimica.uniovi.es] On Sun, Nov 27, 2016 at 08:55:09AM +0800, 郭建东 guojiandong13() mails.ucas.ac.cn wrote: > > Dear Prof. Víctor Luaña > I am a beginner of computational chemistry. I have little > knowledge of AIM. I did not try whether the AIM can be performed on > Gaussuan 09. ¿Are you asking why not using the AIM facility internal to g09? Dont! The AIM algorithms within g09 fails in too many occasions and they are not useful, in general. In fact, failures in the g09 aim algorithm have always been a source of concern for the people doing QTAIM work. Use an independent code. The original AIMPAC from the Bader's group is still available (1), but newer codes have improved characteristics. Directly from Bader's students you have: aim2000 and aimall. (1) My group, that went to study with Bader's group after we had created independently codes to to do AIM studies on solid state problems, published critic as an open source code. The original critic was intended to analyse the electron density and its laplacian in solids. It was heavily improved in critic2, also open source, that works both on crystals and molecules and implements a special computational langage to create new tasks not hard coded in the critic2 source. There are also excellent QTAIM codes by PLA. Popelier, from Manchester University but I'm not currently sure how they can be obtained. You must explore that if you want. Popelier has written that QCT (quantum chemistry topology of topography) is a better name that QTAIM. The reason is that QTAIM analysis can be extended to other scalar properties within the electron density basins. There is also a chinese code, multiwfn, but the algorithms implemented there prefer que quantity of doing many things to que quality of doing them well. So, my advise is: do not use the g09 internal aim task! Use aimall or critic2 to analyse the g09 WFX file that g09 produces. NOtice that WFX improves on the WFN format that g03 (surely even previous gaussian versions) started to produce to give AIMPAC programs the wavefunction to explore. Most Bader's articles were done that way. If you need to study what is the AIM analysis you should read Bader's book: Bader, Richard (1994). Atoms in Molecules: A Quantum Theory. USA: Oxford University Press. ISBN 978-0-19-855865-1. I started to write this message without realizing that you were using the CCL list. Maybe this is a too personal opinion for a Universal audience, but I do not regret having strong opinions and showing them clearly. Enjoy, Dr. Víctor Luaña -- . . "De la cuna a la tumba es una escuela, por eso lo que llamas / `' \ problemas son lecciones." /(o)(o)\ (From the cradle to the grave life is a school, ...) /`. \/ .'\ -- Facundo Cabral, Cuna / '`'` \ | \'`'`/ | "When are we ready to learn something? Motivation is the | |'`'`| | Motivation is the most important step in education." \/`'`'`'\/ -- adapted from Adam Steltzner, 2016 (ElPaís) ==(((==)))==================================+=========================== ! Dr.Víctor Luaña, in silico chemist & prof. ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--------------------------------------------+ GroupPage: Articles: git-hub: