From owner-chemistry%!at!%ccl.net Mon Sep 21 21:32:01 2015 From: "John McKelvey jmmckel _ gmail.com" To: CCL Subject: CCL:G: =?UTF-8?B?UmU6IENDTDpHOiBSZTogQ0NMOkc6INio2K7YtdmI2LU6IENDTDogQSBERlQgY2FsY3VsYQ==?= =?UTF-8?B?dGlvbiBmb3IgQ2QgYW5kIHN1bGZ1ciBuYW5vcGFydGljbGU=?= Message-Id: <-51761-150921213005-1875-HRxY9pjg/TgAAVR7I/5mHg]-[server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=001a113cc2667d0aca05204bef96 Date: Mon, 21 Sep 2015 18:29:56 -0700 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel.~!~.gmail.com] --001a113cc2667d0aca05204bef96 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 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 t= o > rely on a local functional instead. > > On 9/21/15 3:34 PM, =E2=80=ABSafiya Amer=E2=80=AC =E2=80=AB amersaf85(~)y= ahoo.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 fo= r >> that. About level of theory, I copy this sentences from Density Function= al >> Theory book by DAVID and JANICE: "The most commonly used functionals i= n >> DFT calculations based on spatially localized basis functions are =E2=80= =9Chybrid=E2=80=9D >> 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 >> >> >> =D9=85=D9=86: sina rastegar snrstgr535 _ gmail.com >> =D8=A5=D9=84=D9=89: "Amer, Safiya Ess " >> =D8=AA=D8=A7=D8=B1=D9=8A=D8=AE =D8=A7=D9=84=D8=A5=D8=B1=D8=B3=D8=A7=D9= =84: =D8=A7=D9=84=D8=A5=D8=AB=D9=86=D9=8A=D9=86 21 =D8=B3=D8=A8=D8=AA=D9=85= =D8=A8=D8=B1=D8=8C 2015=E2=80=8F 7:35 =D9=85 >> =D8=A7=D9=84=D9=85=D9=88=D8=B6=D9=88=D8=B9: 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------=3D_Part_1647704_836834348.1442864095107 >> Content-Type: text/html; charset=3DUTF-8 >> Content-Transfer-Encoding: quoted-printable >> >>
> font-family:times new roman, new york, times, serif=E2=80=8F;font-size:2= 4px">
> id=3D"yui_3_16_0_1_1442784914400_8250" style=3D"text-align: left;">> size=3D"1" id=3D"yui_3_16_0_1_1442784914400_9936"> Hi >> Sina
> style=3D"text-align: left;" dir=3D"ltr">> id=3D"yui_3_16_0_1_1442784914400_9906" size=3D"2">I have been using gaus= sian 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. A> style=3D"font-size: small;" id=3D"yui_3_16_0_1_1442784914400_9988">bout = level >> of theory, I copy this sentences from Density Functional Theory book by >> DAVID and JANICE: > small;">  
> dir=3D"ltr" class=3D"">! >> > "The most commonly used functionals in DFT calculations based on spatiall= y > localized basis functions are =E2=80=9Chybrid=E2=80=9D functionals that m= ix the exact > results for the exchange part of the functional with approximations for t= he > correlation part. The B3LYP functional is by far the most widely used of > these hybrid functionals." p.27 
id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"ltr" class=3D""> size=3D"2">
dir=3D"ltr" class=3D""> id=3D"yui_3_16_0_1_1442784914400_10037">good luck
id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"ltr" class=3D""> size=3D"2">
dir=3D"ltr" class=3D"">Safiya Amer 
id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"ltr" class=3D""> size=3D"2">Graduate Student
id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"ltr" class=3D""> size=3D"2">h2feoh3^gmail.com
div id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"ltr" class=3D""> ont size=3D"2">amersaf85^yahoo.com
id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"ltr" > class=3D"">
id=3D"yui_3_16_0_1_1442784914400_8254">

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HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, > Arial, Lucida Grande, sans-serif; font-size: 16px;" > id=3D"yui_3_16_0_1_1442784914400_8248">
id=3D"yui_3_16_0_1_1442784914400_8247">
id=3D"yui_3_16_0_1_1442784914400_8562"> id=3D"yui_3_16_0_1_1442784914400_8257"> style=3D"font-weight:bold;">=D9=85=D9=86: sina rastegar snrstg= r535 _ > gmail.com <owner-chemistry^ccl.net>
style=3D"font-weight: bold;">=D8=A5=D9=84=D9=89: "Amer, Safiya= Ess " > <amersaf85^yahoo.com>
bold;">=D8=AA=D8=A7=D8=B1=D9=8A=D8=AE =D8=A7=D9=84=D8=A5=D8=B1=D8=B3=D8= =A7=D9=84: =D8=A7=D9=84=D8=A5=D8=AB=D9=86=D9=8A=D9=86 ! > 21 =D8=B3=D8=A8=D8=AA=D9=85=D8=A8=D8=B1=D8=8C 2015=E2=80=8F 7:35 =D9=85 bold;">=D8=A7=D9=84=D9=85=D9=88=D8=B6=D9=88=D8=B9: CCL: A DFT = calculation for Cd and sulfur > nanoparticle
id=3D"yui_3_16_0_1_1442784914400_8262">
id=3D"yui_3_16_0_1_1442784914400_8277">
id=3D"yui_3_16_0_1_1442784914400_8289">Sent to CCL by: "sina  rasteg= ar" > [snrstgr535[-]gmail.com]
id=3D"yui_3_16_0_1_1442784914400_8276">Hi All,
id=3D"yui_3_16_0_1_1442784914400_8275">
id=3D"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.
id=3D"yui_3_16_0_1_1442784914400_8291">What kind of software is more > affordable and what level of theory is the best?
id=3D"yui_3_16_0_1_1442784914400_8292">
_0_1_1442784914400_8273">Thanks in advance,
"yui_3_16_0_1_1442784914400_8360">
id=3D"yui_3_16_0_1_1442784914400_8261">Sina
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div dir=3D"ltr" id=3D"yui_3_16_0_1_1442784914400_8332">Before posting, ch= eck > wait time at: id=3D"yui_3_16_0_1_1442784914400_8590">http://www.ccl.net
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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 > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > --=20 John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5302 jmmckel~!~gmail.com --001a113cc2667d0aca05204bef96 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
You might also consider using ORCA with its extremely= efficient RI methods that also run in parallel.

John

On Mon, Sep 21, 2015 a= t 2:58 PM, Robert Molt r.molt.chemical.physics.:.gmail.com <owner-chemistry~!~ccl.net> wrote:
<= blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px= #ccc solid;padding-left:1ex">
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 commo= nly used functional in the past. It is essential to use a DFT functional wh= ich is dispersion corrected. Check the forums; experts have stated this man= y times.

As a separate matter, affording DFT functionals of the cost of B3LYP or dis= persion corrected style may be difficult for 600 atoms. You may need to rel= y on a local functional instead.

On 9/21/15 3:34 PM, =E2=80=ABSafiya Amer=E2=80=AC =E2=80=AB amersaf85(~)yahoo.com wrote:
=C2=A0 Hi SinaI have been using gaussian 03 software for my calculations, b= ut 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 t= hat. About level of theory, I copy this sentences from Density Functional T= heory book by DAVID and JANICE:=C2=A0 =C2=A0"The most commonly used fu= nctionals in DFT calculations based on spatially localized basis functions = are =E2=80=9Chybrid=E2=80=9D functionals that mix the exact results for the= exchange part of the functional with approximations for the correlation pa= rt. The B3LYP functional is by far the most widely used of these hybrid fun= ctionals." p.27
good luck
Safiya Amer Graduate Studenth2feoh3^gmail.comamersaf85^
yahoo.com


=C2=A0 =C2=A0 =C2=A0 =C2=A0=D9=85=D9=86: sina rastegar snrstgr535 _ gmail.com &l= t;owner-chemistry^ccl.net>
=C2=A0 =D8=A5=D9=84=D9=89: "Amer, Safiya Ess " <amersaf85^yahoo.com= >
=C2=A0 =D8=AA=D8=A7=D8=B1=D9=8A=D8=AE =D8=A7=D9=84=D8=A5=D8=B1=D8=B3=D8=A7= =D9=84: =D8=A7=D9=84=D8=A5=D8=AB=D9=86=D9=8A=D9=86 21 =D8=B3=D8=A8=D8=AA=D9= =85=D8=A8=D8=B1=D8=8C 2015=E2=80=8F 7:35 =D9=85
=C2=A0 =D8=A7=D9=84=D9=85=D9=88=D8=B6=D9=88=D8=B9: CCL: A DFT calculation f= or Cd and sulfur nanoparticle
=C2=A0 =C2=A0
Sent to CCL by: "sina=C2=A0 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 be= st?

Thanks in advance,

Sina------=3D_Part_1647704_836834348.1442864095107
Content-Type: text/html; charset=3DUTF-8
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:= #fff; font-family:times new roman, new york, times, serif=E2=80=8F;font-siz= e:24px"><div id=3D"yui_3_16_0_1_1442784914400_8250" st= yle=3D"text-align: left;"><font size=3D"1" id=3D&= quot;yui_3_16_0_1_1442784914400_9936">&nbsp;Hi Sina</font>= ;</div><div id=3D"yui_3_16_0_1_1442784914400_8250" style= =3D"text-align: left;" dir=3D"ltr"><font id=3D&qu= ot;yui_3_16_0_1_1442784914400_9906" size=3D"2">I have bee= n using gaussian 03 software for my calculations, but my system is small co= mpared with your system. I do not know how you can create input file with 6= 00 atoms, may be&nbsp;GaussView program is helpful for that. A</font= ><span style=3D"font-size: small;" id=3D"yui_3_16_0_1_= 1442784914400_9988">bout level of theory, I copy this sentences fro= m Density Functional Theory book by DAVID and JANICE:&nbsp;</span>= ;<span style=3D"font-size: small;">&nbsp;&nbsp;<= /span></div><div id=3D"yui_3_16_0_1_1442784914400_8250&quo= t; dir=3D"ltr" class=3D""><font id=3D"yui_3_= 16_0_1_1442784914400_9900" size=3D"2">!
"The most commonly used functionals in DFT calculations based on spati= ally localized basis functions are =E2=80=9Chybrid=E2=80=9D functionals tha= t mix the exact results for the exchange part of the functional with approx= imations for the correlation part. The B3LYP functional is by far the most = widely used of these hybrid functionals." p.27&nbsp;</font>&= lt;/div><div id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D&= quot;ltr" class=3D""><font size=3D"2"><= ;br></font></div><div id=3D"yui_3_16_0_1_14427849144= 00_8250" dir=3D"ltr" class=3D""><font size= =3D"2" id=3D"yui_3_16_0_1_1442784914400_10037">good = luck</font></div><div id=3D"yui_3_16_0_1_1442784914400_= 8250" dir=3D"ltr" class=3D""><font size=3D&q= uot;2"><br></font></div><div id=3D"yui_3_= 16_0_1_1442784914400_8250" dir=3D"ltr" class=3D""&= gt;<font size=3D"2">Safiya Amer&nbsp;</font></= div><div id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"= ;ltr" class=3D""><font size=3D"2">Graduat= e Student</font></div><div id=3D"yui_3_16_0_1_144278491= 4400_8250" dir=3D"ltr" class=3D""><font size= =3D"2">h2feoh3^gmail.com</font></div><!
div id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"ltr" = class=3D""><f!
ont size=3D"2">amersaf85^yahoo.com</font></div><div = id=3D"yui_3_16_0_1_1442784914400_8250" dir=3D"ltr" clas= s=3D""><br></div><div></div><div id= =3D"yui_3_16_0_1_1442784914400_8254"><br></div><= ;br>=C2=A0 <div style=3D"font-family: times new roman, new york,= times, serif=E2=80=8F; font-size: 24px;" id=3D"yui_3_16_0_1_1442= 784914400_8249"> <div style=3D"font-family: HelveticaNeue-L= ight, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande= , sans-serif; font-size: 16px;" id=3D"yui_3_16_0_1_1442784914400_= 8248"> <div dir=3D"rtl" id=3D"yui_3_16_0_1_144278= 4914400_8247"> <hr size=3D"1" id=3D"yui_3_16_0_1_= 1442784914400_8562">=C2=A0 <font size=3D"2" face=3D&qu= ot;Arial" id=3D"yui_3_16_0_1_1442784914400_8257"> <b&g= t;<span style=3D"font-weight:bold;">=D9=85=D9=86:</span&= gt;</b> sina rastegar snrstgr535 _ gmail.com &lt;owner-chemistry^ccl.net&am= p;gt;<br> <b><span style=3D"font-weight: bold;">= ;=D8=A5=D9=84=D9=89:</span></b> "Amer, Safiya Ess " &= amp;lt;amersaf85^yahoo.com&gt; <br> <b><span style=3D"fo= nt-weight: bold;">=D8=AA=D8=A7=D8=B1=D9=8A=D8=AE =D8=A7=D9=84=D8=A5= =D8=B1=D8=B3=D8=A7=D9=84:</span></b> =D8=A7=D9=84=D8=A5=D8=AB= =D9=86=D9=8A=D9=86 !
21 =D8=B3=D8=A8=D8=AA=D9=85=D8=A8=D8=B1=D8=8C 2015=E2=80=8F 7:35 =D9=85<= br> <b><span style=3D"font-weight: bold;">=D8=A7= =D9=84=D9=85=D9=88=D8=B6=D9=88=D8=B9:</span></b> CCL: A DFT cal= culation for Cd and sulfur nanoparticle<br> </font> </div>= ; <div class=3D"y_msg_container" id=3D"yui_3_16_0_1_14427= 84914400_8262"><br><div dir=3D"ltr" id=3D"y= ui_3_16_0_1_1442784914400_8277"><br></div><div dir= =3D"ltr" id=3D"yui_3_16_0_1_1442784914400_8289">Sent= to CCL by: "sina&nbsp; rastegar" [snrstgr535[-]gmail.com]<br&g= t;</div><div dir=3D"ltr" id=3D"yui_3_16_0_1_1442784= 914400_8276">Hi All,<br></div><div dir=3D"ltr&q= uot; id=3D"yui_3_16_0_1_1442784914400_8275"><br></div= ><div dir=3D"ltr" id=3D"yui_3_16_0_1_1442784914400_829= 0">My system has 600 atoms including cadmium and sulfor, I am inter= ested to do DFT calculation (electronic structure study) for the system.<= ;br></div><div dir=3D"ltr" id=3D"yui_3_16_0_1_14= 42784914400_8291">What kind of software is more affordable and what= level of theory is the best?<br></div><div dir=3D"ltr&= quot; id=3D"yui_3_16_0_1_1442784914400_8292"><br></di= v><div dir=3D"ltr" id=3D"yui_3_16!
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