From owner-chemistry#* at *#ccl.net Mon Sep 21 16:04:01 2015 From: "=?UTF-8?Q?=E2=80=ABSafiya_Amer=E2=80=AC_=E2=80=AB?= amersaf85(~)yahoo.com" To: CCL Subject: CCL:G: =?UTF-8?Q?=D8=A8=D8=AE=D8=B5=D9=88=D8=B5:_CCL:_A_DFT_calculation_?= =?UTF-8?Q?for_Cd_and_sulfur_nanoparticle?= Message-Id: <-51759-150921153541-27151-v+EhYrnItyNRa4bBgdWFlg.:.server.ccl.net> X-Original-From: =?UTF-8?Q?=E2=80=ABSafiya_Amer=E2=80=AC_=E2=80=AB?= Content-Type: multipart/alternative; boundary="----=_Part_1647704_836834348.1442864095107" Date: Mon, 21 Sep 2015 19:34:55 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?=E2=80=ABSafiya_Amer=E2=80=AC_=E2=80=AB?= [amersaf85(-)yahoo.com] ------=_Part_1647704_836834348.1442864095107 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable =C2=A0Hi SinaI have been using gaussian 03 software for my calculations, bu= t my system is small compared with your system. I do not know how you can c= reate input file with 600 atoms, may be=C2=A0GaussView program is helpful f= or that. About level of theory, I copy this sentences from Density Function= al Theory book by DAVID and JANICE:=C2=A0=C2=A0=C2=A0"The most commonly use= d functionals in DFT calculations based on spatially localized basis functi= ons are =E2=80=9Chybrid=E2=80=9D functionals that mix the exact results for= the exchange part of the functional with approximations for the correlatio= n part. The B3LYP functional is by far the most widely used of these hybrid= functionals." p.27=C2=A0 good luck Safiya Amer=C2=A0Graduate Studenth2feoh3|,|gmail.comamersaf85|,|yahoo.com =D9=85=D9=86: sina rastegar snrstgr535 _ gmail.com =D8=A5=D9=84=D9=89: "Amer, Safiya Ess " =20 =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 =20 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 This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0------=_Part_1647704_836834348.1442864095107 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
 Hi Sina
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 atom= s, 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 fu= nctions are =E2=80=9Chybrid=E2=80=9D functionals that mix the exact results= for the exchange part of the functional with approximations for the correl= ation part. The B3LYP functional is by far the most widely used of these hy= brid functionals." p.27 

good luck
Safiya Amer 
Graduate Stu= dent
h2feoh3|,|gmail.com
amersaf85|,|= yahoo.com



=D9=85=D9=86: sina rast= egar snrstgr535 _ gmail.com <owner-chemistry|,|ccl.net>
=D8=A5=D9=84=D9=89: "Amer, Safiya Ess= " <amersaf85|,|yahoo.com>
=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&nb= sp; rastegar" [snrstgr535[-]gmail.com]
Hi All,

My system has 600 atoms including cadmium and sulfor, I a= m interested to do DFT calculation (electronic structure study) for the sys= tem.
What = kind of software is more affordable and what level of theory is the best?

<= div dir=3D"ltr" id=3D"yui_3_16_0_1_1442784914400_8273">Thanks in advance,

<= div dir=3D"ltr" id=3D"yui_3_16_0_1_1442784914400_8261">Sina



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