From owner-chemistry@ccl.net Mon Sep 21 13:58:01 2015 From: "sina rastegar snrstgr535 _ gmail.com" To: CCL Subject: CCL: A DFT calculation for Cd and sulfur nanoparticle Message-Id: <-51756-150921133538-12882-EDGcmBdDGcxuOgjYbhqXxw~!~server.ccl.net> X-Original-From: "sina rastegar" Date: Mon, 21 Sep 2015 13:35:37 -0400 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 From owner-chemistry@ccl.net Mon Sep 21 14:55:01 2015 From: "James Buchwald buchwj---rpi.edu" To: CCL Subject: CCL:G: A DFT calculation for Cd and sulfur nanoparticle Message-Id: <-51757-150921144330-316-ThLuX4RGXIvpqH2lWax1/w~~server.ccl.net> X-Original-From: James Buchwald Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Mon, 21 Sep 2015 14:43:20 -0400 MIME-Version: 1.0 Sent to CCL by: James Buchwald [buchwj%a%rpi.edu] Sina, It would help to know more about what type of system this is. Is it a periodic crystal including cadmium and sulfur? Or is it a large molecular complex with a few Cd and S atoms in it? Which software/theory you use depends on this. For example, for a large periodic system you typically want some sort of plane wave-based approach, i.e. VASP, Quantum ESPRESSO/PWSCF, etc. These codes can take advantage of periodic boundary conditions and help you to exploit the translational symmetries of your system, as well as allow you to compute properties such as the band structure which are more relevant to this type of problem. On the other hand, the treatment of a large molecular (non-periodic) structure of ~ 600 atoms would typically be done with a Gaussian basis set code, like Gaussian 09, NWChem, ORCA, etc. The level of theory you would use totally depends on the system - the presence of Cd and the size of the system suggests that some form of DFT might be a good choice, but again, it really depends on the details of this 600-atom system. Without knowing more about the system in question, it's difficult to make a recommendation. Best, James On 09/21/2015 01:35 PM, sina rastegar snrstgr535 _ gmail.com wrote: > 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> > -- James R. Buchwald Doctoral Candidate, Dinolfo Laboratory Dept. of Chemistry and Chemical Biology Rensselaer Polytechnic Institute Email: buchwj~~rpi.edu From owner-chemistry@ccl.net Mon Sep 21 15:29:01 2015 From: "Grigoriy Zhurko reg_zhurko^chemcraftprog.com" To: CCL Subject: CCL: The use of NMR spectra computations for verification of computational method Message-Id: <-51758-150921141944-21895-yIgmlsPbdLkoOFI1nheGcg * server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Mon, 21 Sep 2015 21:19:51 +0400 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko^chemcraftprog.com] I have been computing NMR spectra of several organic compounds, comparing them with the experiment. Usually these computations show big systematic errors, but correlate well with the experiment (for C13 spectra of organic molecules, I got the correlation coefficient R about 0.9995 with B3LYP/6-311G(D,P) method). Now I have computed some NMR spectra of bilirubin molecule with different DFT functionals, and I found that the correlation coefficient is not a good criteria of computation accuracy in my case. This molecule has internal hydrogen bonds, and different functionals (in particular, B3LYP and PBE) give quite different O..H distance (the difference is about 0.1 A), while other bond lengths in this molecule do not differ significantly (the difference is 0.012 A or less). The PMR spectrum with B3LYP correlates with the experimental one with R=0.997, and with PBE ? R=0.995. These values do not differ very much. But the coefficient B in the equation Y=A+B*X (for the linear approximation of experiment vs theory graph) is 1.02 for B3LYP, and 1.14 for PBE. So, with PBE it is far less from 1. Does that mean that PBE is much less appropriate method for this task? I suppose, that the systematic error of absolute values of the NMR chemical shifts is caused by unclear physical meaning of these chemical shifts and shieldings (maybe the solvent gives some additional shielding in experiment). So, my question is, whether the B coefficient in correlation must be always equal 1. If yes, then instead of correlation coefficients R I should use another criteria of computation accuracy ? the RMS of MAE difference between the computed and experimental chemical shifts, if the shielding of the standard (TMS) simply fitted for best agreement (not computed quantum-chemically). Is that correct? In my case, these MAE difference must be much bigger for PBE functional, than for the B3LYP functional. Grigoriy Zhurko. From owner-chemistry@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



-=3D This is automatically added to each message by = the mailing script =3D-
To recover the email address of the author of the message, pl= ease change
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E-mail to subscribers: CHEMISTRY|,|ccl.net or use:
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------=_Part_1647704_836834348.1442864095107-- From owner-chemistry@ccl.net Mon Sep 21 18:00:01 2015 From: "Robert Molt r.molt.chemical.physics.:.gmail.com" To: CCL Subject: CCL:G: =?UTF-8?B?UmU6IENDTDpHOiDYqNiu2LXZiNi1OiBDQ0w6IEEgREZUIGNhbGN1bGF0?= =?UTF-8?Q?ion_for_Cd_and_sulfur_nanoparticle?= Message-Id: <-51760-150921175856-14565-3NSFZ6+BCRtBysZ7gxY3hw:+:server.ccl.net> X-Original-From: Robert Molt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8; format=flowed Date: Mon, 21 Sep 2015 17:58:48 -0400 MIME-Version: 1.0 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 > إلى: "Amer, Safiya Ess " > 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 > >
 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 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 Student
h2feoh3^gmail.com
amersaf85^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




E-mail to subscribers: CHEMISTRY^ccl.net or use:

E-mail to administrators: CHEMISTRY-REQUEST^ccl.net or use


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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 From owner-chemistry@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">

style=3D"font-family: times new roman, new york, times, serif=E2=80=8F; f= ont-size: > 24px;" id=3D"yui_3_16_0_1_1442784914400_8249">
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
id=3D"yui_3_16_0_1_1442784914400_8263">
id=3D"yui_3_16_0_1_1442784914400_8264">
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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!
_0_1_1442784914400_8273">Thanks in advance,<br></div>&l= t;div dir=3D"ltr" id=3D!
"yui_3_16_0_1_1442784914400_8360"><br></div><di= v dir=3D"ltr" id=3D"yui_3_16_0_1_1442784914400_8261">= ;Sina<br></div><div dir=3D"ltr" id=3D"yui_3_1= 6_0_1_1442784914400_8263"><br></div><div dir=3D"= ;ltr" id=3D"yui_3_16_0_1_1442784914400_8264"><br>&l= t;/div><div dir=3D"ltr" id=3D"yui_3_16_0_1_14427849144= 00_8271"><br></div><div dir=3D"ltr" id=3D&= quot;yui_3_16_0_1_1442784914400_8359"<br></div><div dir= =3D"ltr" id=3D"yui_3_16_0_1_1442784914400_8358"<br&g= t;</div><div dir=3D"ltr" id=3D"yui_3_16_0_1_1442784= 914400_9863"<br></div><div dir=3D"ltr" id=3D&= quot;yui_3_16_0_1_1442784914400_8266"<br></div><div dir= =3D"ltr" id=3D"yui_3_16_0_1_1442784914400_8357"><= br></div><div dir=3D"ltr" id=3D"yui_3_16_0_1_144= 2784914400_8356">E-mail to subscribers: <a ymailto=3D"mailt= o:CHEMISTRY^ccl.net" href= =3D"mailto:CHEMISTRY^ccl.net" id=3D"yui_3_16_0_1_1442784914400_8355">CHEMISTRY^ccl.net<= /a> or use:<br></div><div dir=3D"ltr" id=3D&quo= t;yui_3_16_0_1_1442784914400_8325">&nbsp; &nbsp; &nbsp;= <a href=3D"http://www.ccl.net/cgi-bin/ccl/se= nd_ccl_message" target=3D"_blank" id=3D"yui_3_16_0_= 1_1!
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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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--
John McKelvey
545 Legacy Pointe Dr
O'Fallon, MO 63376
636-294-5302
jmmckel~!~gmail.com
--001a113cc2667d0aca05204bef96--