From owner-chemistry@ccl.net Fri Nov 25 02:31:00 2016 From: "ZhiPeng Li 979170845_+_qq.com" To: CCL Subject: CCL: AIM charge Message-Id: <-52516-161125010627-21395-RQ7WBPRc6fE7bpeHpC516g^server.ccl.net> X-Original-From: "ZhiPeng Li" <979170845**qq.com> Date: Fri, 25 Nov 2016 01:06:25 -0500 Sent to CCL by: "ZhiPeng Li" [979170845 ~ qq.com] Dear priya: AIM charge can be performed by Multiwfn (http://multiwfn.codeplex.com/). Li ZhiPeng 2016-11-25 From owner-chemistry@ccl.net Fri Nov 25 05:00:01 2016 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor_._fluor.quimica.uniovi.es" To: CCL Subject: CCL:G: which charge is suitable Message-Id: <-52517-161125045635-2571-RX9hCPcQcyvQd6rHwJRhqA.@.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=iso-8859-1 Date: Fri, 25 Nov 2016 10:48:23 +0100 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor-*-fluor.quimica.uniovi.es] On Thu, Nov 24, 2016 at 08:07:32PM -0800, priya garg gargp003]*[gmail.com wrote: > Dear Jiandong, > Please tell me that whether AIM calculations can be performed on gaussian > 09 or separate software is required for it? Try critic2 or aimall. Both read and work with the g09 *.wfx files. V. -- . . "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: From owner-chemistry@ccl.net Fri Nov 25 07:45:00 2016 From: "Arvydas Tamulis tamulis9|-|gmail.com" To: CCL Subject: CCL: Why Electron Spin Density localization shifts from the place where is not compensated chemical bond? Message-Id: <-52518-161125073046-11706-2JdGlvhphhFByyZDIPJH4g,,server.ccl.net> X-Original-From: Arvydas Tamulis Content-Type: multipart/alternative; boundary=f403045ddf8854c9ab05421f4a2d Date: Fri, 25 Nov 2016 14:30:41 +0200 MIME-Version: 1.0 Sent to CCL by: Arvydas Tamulis [tamulis9(!)gmail.com] --f403045ddf8854c9ab05421f4a2d Content-Type: text/plain; charset=UTF-8 Dear Colleagues, Why Electron Spin Density localization shifts from the place where is not compensated chemical bond in the neutral radical molecule in the case if we optimize geometry of system: neutral radical molecule + 20 surrounded water molecules by DFT PBE0/TZVP method? In the case if we optimized geometry of neutral radical molecule in vacuum the electron spin density was localized on the place where is not compensated chemical bond. With best regards, Arvydas Tamulis https://www.facebook.com/Quantum-entaglement-in-biosystems-397899027086633/ --f403045ddf8854c9ab05421f4a2d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Colleagues,

Why Elec= tron Spin Density localization shifts from the place where is not compensat= ed chemical bond in the neutral radical molecule in the case if we optimize= geometry of system: neutral radical molecule + 20 surrounded water molecul= es by DFT PBE0/TZVP method?
In the case if we optimized geometry o= f neutral radical molecule in vacuum the electron spin density was localize= d on the place where is not compensated chemical bond.

With be= st regards,
Arvydas Tamulis
https://www.facebook.c= om/Quantum-entaglement-in-biosystems-397899027086633/=C2=A0

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