From owner-chemistry@ccl.net Mon Sep 21 18:00:01 2015 From: "Robert Molt r.molt.chemical.physics.:.gmail.com" To: CCL Subject: CCL:G: =?UTF-8?B?UmU6IENDTDpHOiDYqNiu2LXZiNi1OiBDQ0w6IEEgREZUIGNhbGN1bGF0?= =?UTF-8?Q?ion_for_Cd_and_sulfur_nanoparticle?= Message-Id: <-51760-150921175856-14565-3NSFZ6+BCRtBysZ7gxY3hw:+:server.ccl.net> X-Original-From: Robert Molt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Mon, 21 Sep 2015 17:58:48 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt [r.molt.chemical.physics:+:gmail.com] There is no reason to use B3LYP in the present. None. It WAS the most commonly used functional in the past. It is essential to use a DFT functional which is dispersion corrected. Check the forums; experts have stated this many times. As a separate matter, affording DFT functionals of the cost of B3LYP or dispersion corrected style may be difficult for 600 atoms. You may need to rely on a local functional instead. On 9/21/15 3:34 PM, ‫Safiya Amer‬ ‫ amersaf85(~)yahoo.com wrote: > Hi SinaI have been using gaussian 03 software for my calculations, but my system is small compared with your system. I do not know how you can create input file with 600 atoms, may be GaussView program is helpful for that. About level of theory, I copy this sentences from Density Functional Theory book by DAVID and JANICE: "The most commonly used functionals in DFT calculations based on spatially localized basis functions are “hybrid” functionals that mix the exact results for the exchange part of the functional with approximations for the correlation part. The B3LYP functional is by far the most widely used of these hybrid functionals." p.27 > good luck > Safiya Amer Graduate Studenth2feoh3^gmail.comamersaf85^yahoo.com > > > من: sina rastegar snrstgr535 _ gmail.com > إلى: "Amer, Safiya Ess " > تاريخ الإرسال: الإثنين 21 سبتمبر، 2015‏ 7:35 م > الموضوع: CCL: A DFT calculation for Cd and sulfur nanoparticle > > > Sent to CCL by: "sina rastegar" [snrstgr535[-]gmail.com] > Hi All, > > My system has 600 atoms including cadmium and sulfor, I am interested to do DFT calculation (electronic structure study) for the system. > What kind of software is more affordable and what level of theory is the best? > > Thanks in advance, > > Sina------=_Part_1647704_836834348.1442864095107 > Content-Type: text/html; charset=UTF-8 > Content-Transfer-Encoding: quoted-printable > >
 Hi Sina
I have been using gaussian 03 software for my calculations, but my system is small compared with your system. I do not know how you can create input file with 600 atoms, may be GaussView program is helpful for that. About level of theory, I copy this sentences from Density Functional Theory book by DAVID and JANICE:   
"The most commonly used functionals in DFT calculations based on spatially localized basis functions are “hybrid” functionals that mix the exact results for the exchange part of the functional with approximations for the correlation part. The B3LYP functional is by far the most widely used of these hybrid functionals." p.27 

good luck

Safiya Amer 
Graduate Student
h2feoh3^gmail.com
amersaf85^yahoo.com



من: sina rastegar snrstgr535 _ gmail.com <owner-chemistry^ccl.net>
إلى: "Amer, Safiya Ess " <amersaf85^yahoo.com>
تاريخ الإرسال: الإثنين 21 سبتمبر، 2015‏ 7:35 م
الموضوع: CCL: A DFT calculation for Cd and sulfur nanoparticle


Sent to CCL by: "sina  rastegar" [snrstgr535[-]gmail.com]
Hi All,

My system has 600 atoms including cadmium and sulfor, I am interested to do DFT calculation (electronic structure study) for the system.
What kind of software is more affordable and what level of theory is the best?

Thanks in advance,

Sina




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-- Dr. Robert Molt Jr. Visiting Associate Professor of Chemistry Department of Chemistry & Chemical Biology Indiana University-Purdue University Indianapolis LD 326 402 N. Blackford St. Indianapolis, IN 46202