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



 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
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 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;"
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 style="font-family: HelveticaNeue-Light, Helvetica Neue Light, Helvetica
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 <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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