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

From: John McKelvey <jmmckel]*[gmail.com>
Subject: CCL:G: Re: CCL:G: Re: CCL:G: بخصوص: CCL: A DFT calculation for Cd and sulfur nanoparticle
Date: Mon, 21 Sep 2015 18:29:56 -0700
You might also consider using ORCA with its extremely efficient RI methods
 that also run in parallel.
 John
 On Mon, Sep 21, 2015 at 2:58 PM, Robert Molt r.molt.chemical.physics.:.
 gmail.com <owner-chemistry~!~ccl.net> wrote:
 >
 > 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=""><f!
 > ont
 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
 dir="ltr"
 >
 id="yui_3_16_0_1_1442784914400_8263"><br></div><div
 dir="ltr"
 >
 id="yui_3_16_0_1_1442784914400_8264"><br></div><div
 dir="ltr"
 >
 id="yui_3_16_0_1_1442784914400_8271"><br></div><div
 dir="ltr"
 > id="yui_3_16_0_1_1442784914400_8359"<br></div><div
 dir="ltr"
 > id="yui_3_16_0_1_1442784914400_8358"<br></div><div
 dir="ltr"
 > id="yui_3_16_0_1_1442784914400_9863"<br></div><div
 dir="ltr"
 > id="yui_3_16_0_1_1442784914400_8266"<br></div><div
 dir="ltr"
 >
 id="yui_3_16_0_1_1442784914400_8357"><br></div><div
 dir="ltr"
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 <a
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 id="yui_3_16_0_1_1442784914400_8355">CHEMISTRY^ccl.net</a> or
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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
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