CCL:G: Re: CCL:G: بخصوص: CCL: A DFT calculation for Cd and sulfur nanoparticle



 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
 <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------=_Part_1647704_836834348.1442864095107
 Content-Type: text/html; charset=UTF-8
 Content-Transfer-Encoding: quoted-printable
 <html><body><div style="color:#000; background-color:#fff;
 font-family:times new roman, new york, times,
 serif‏;font-size:24px"><div
 id="yui_3_16_0_1_1442784914400_8250" style="text-align:
 left;"><font size="1"
 id="yui_3_16_0_1_1442784914400_9936">&nbsp;Hi
 Sina</font></div><div
 id="yui_3_16_0_1_1442784914400_8250" style="text-align:
 left;" dir="ltr"><font
 id="yui_3_16_0_1_1442784914400_9906" size="2">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&nbsp;GaussView program is helpful for that. A</font><span
 style="font-size: small;"
 id="yui_3_16_0_1_1442784914400_9988">bout level of theory, I copy
 this sentences from Density Functional Theory book by DAVID and
 JANICE:&nbsp;</span><span style="font-size:
 small;">&nbsp;&nbsp;</span></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><font id="yui_3_16_0_1_1442784914400_9900"
 size="2">"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&nbsp;</font></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><font
 size="2"><br></font></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><font size="2"
 id="yui_3_16_0_1_1442784914400_10037">good
 luck</font></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><font
 size="2"><br></font></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><font size="2">Safiya
 Amer&nbsp;</font></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><font size="2">Graduate
 Student</font></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><font
 size="2">h2feoh3^gmail.com</font></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><font
 size="2">amersaf85^yahoo.com</font></div><div
 id="yui_3_16_0_1_1442784914400_8250" dir="ltr"
 class=""><br></div><div></div><div
 id="yui_3_16_0_1_1442784914400_8254"><br></div><br>
 <div style="font-family: times new roman, new york, times,
 serif‏; font-size: 24px;"
 id="yui_3_16_0_1_1442784914400_8249"> <div
 style="font-family: HelveticaNeue-Light, Helvetica Neue Light, Helvetica
 Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"
 id="yui_3_16_0_1_1442784914400_8248"> <div dir="rtl"
 id="yui_3_16_0_1_1442784914400_8247"> <hr size="1"
 id="yui_3_16_0_1_1442784914400_8562">  <font size="2"
 face="Arial" id="yui_3_16_0_1_1442784914400_8257">
 <b><span
 style="font-weight:bold;">من:</span></b>
 sina rastegar snrstgr535 _ gmail.com
 &lt;owner-chemistry^ccl.net&gt;<br> <b><span
 style="font-weight:
 bold;">إلى:</span></b> "Amer, Safiya
 Ess " &lt;amersaf85^yahoo.com&gt; <br> <b><span
 style="font-weight: bold;">تاريخ
 الإرسال:</span></b>
 الإثنين 21
 سبتمبر، 2015‏ 7:35
 م<br> <b><span style="font-weight:
 bold;">الموضوع:</span></b>
 CCL: A DFT calculation for Cd and sulfur nanoparticle<br> </font>
 </div> <div class="y_msg_container"
 id="yui_3_16_0_1_1442784914400_8262"><br><div
 dir="ltr"
 id="yui_3_16_0_1_1442784914400_8277"><br></div><div
 dir="ltr" id="yui_3_16_0_1_1442784914400_8289">Sent to
 CCL by: "sina&nbsp; rastegar"
 [snrstgr535[-]gmail.com]<br></div><div dir="ltr"
 id="yui_3_16_0_1_1442784914400_8276">Hi
 All,<br></div><div dir="ltr"
 id="yui_3_16_0_1_1442784914400_8275"><br></div><div
 dir="ltr" id="yui_3_16_0_1_1442784914400_8290">My system
 has 600 atoms including cadmium and sulfor, I am interested to do DFT
 calculation (electronic structure study) for the
 system.<br></div><div dir="ltr"
 id="yui_3_16_0_1_1442784914400_8291">What kind of software is more
 affordable and what level of theory is the best?<br></div><div
 dir="ltr"
 id="yui_3_16_0_1_1442784914400_8292"><br></div><div
 dir="ltr" id="yui_3_16_0_1_1442784914400_8273">Thanks in
 advance,<br></div><div dir="ltr"
 id="yui_3_16_0_1_1442784914400_8360"><br></div><div
 dir="ltr"
 id="yui_3_16_0_1_1442784914400_8261">Sina<br></div><div
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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