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



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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 > Dr. Robert Molt Jr.
 > Visiting Associate Professor of Chemistry
 > Department of Chemistry & Chemical Biology
 > Indiana University-Purdue University Indianapolis
 > LD 326
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