From owner-chemistry@ccl.net Sat Mar 17 12:48:00 2012 From: "John McKelvey jmmckel++gmail.com" To: CCL Subject: CCL: Sort of an off topic question Message-Id: <-46514-120317120939-19964-wJwNshkEyLZO6wNfOip0ug,,server.ccl.net> X-Original-From: John McKelvey Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 17 Mar 2012 12:09:32 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel * gmail.com] Folks, I've been helping an undergrad student here start doing DFT work on large organometallic complexes, and he has gone over to an overclocked Intel 2500K at about 30% faster than stock and also an SSD.. Overall speed has a serious effect of the psychological factors about starting and staying with a cpu intensive project. In this case the student is a gamer and is up to date on a lot of hardware issues.. Why all this? I realize that CCL has pointed mostly about software applications... However the part not discussed is also very important: Hardware.. and tech aspects.. So, where is a good place to post general questions about hardware performance, perhaps mostly CPUs, coolers and overclocking ? (Several days ago I found an extensive table comparing PRIME95 times on a large(!) variety of combination of mostly unlocked AMD and Intel CPUs and coolers.. can't find it again.) Suggestions welcomed!! Thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel!^!gmail.com From owner-chemistry@ccl.net Sat Mar 17 14:27:01 2012 From: "immanuel Feng immanuelsvera]_[gmail.com" To: CCL Subject: CCL:G: using uTZ-w as Gaussian 09 basis set to predict NMR property Message-Id: <-46515-120317134952-1409-tRgXAflzv7S5JD/CbiMXGg__server.ccl.net> X-Original-From: "immanuel Feng" Date: Sat, 17 Mar 2012 13:49:42 -0400 Sent to CCL by: "immanuel Feng" [immanuelsvera*gmail.com] Dear all, I am trying to use the uTZ-w basis set for nmr calculation, which is suggested on Gaussian official website: http://www.gaussian.com/g_prod/g09b.htm, however, it generates errors below, could anybody familiar with Gaussian tell me why? Thank you very much! Best, immanuel Duke University Email: immanuelsvera^gmail.com Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 13-Mar-2012 ****************************************** %NProcShared=8 Will use up to 8 processors via shared memory. %Mem=10GB ----------------------------------------------------------------- #p nmr=(spinspin) b3lyp/uTZ-w scf=tight integral=(grid=ultrafine) ----------------------------------------------------------------- QPErr --- A syntax error was detected in the input line. #p nmr=(spinspin) b3lyp/uTZ-w scf=tight ' Last state="GCL" TCursr= 1046 LCursr= 24 Error termination via Lnk1e in /home/dbchem/mapete/chem/g09-A.02-ifort- static/g09/l1.exe at Tue Mar 13 14:02:17 2012. From owner-chemistry@ccl.net Sat Mar 17 15:27:00 2012 From: "eurisco1],[pochta.ru" To: CCL Subject: CCL:G: using uTZ-w as Gaussian 09 basis set to predict NMR property Message-Id: <-46516-120317152436-31708-2RDTRT2msSiDENvGEGjzDA[]server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Sat, 17 Mar 2012 23:24:28 +0400 MIME-Version: 1.0 Sent to CCL by: [eurisco1---pochta.ru] Dear Immanuel Feng, The uTZ-w basis set is not a built-in basis set. In this case you should use Gen keyword. Corresponding web link with instruction is http://www.gaussian.com/g_tech/g_ur/k_gen.htm. Sincerely, Ol Ga -----éÓÈÏÄÎÏÅ ÓÏÏÂÝÅÎÉÅ----- > From: immanuel Feng immanuelsvera]_[gmail.com Sent: Saturday, March 17, 2012 9:49 PM To: Ga, Ol Subject: CCL:G: using uTZ-w as Gaussian 09 basis set to predict NMR property Sent to CCL by: "immanuel Feng" [immanuelsvera*gmail.com] Dear all, I am trying to use the uTZ-w basis set for nmr calculation, which is suggested on Gaussian official website: http://www.gaussian.com/g_prod/g09b.htm, however, it generates errors below, could anybody familiar with Gaussian tell me why? Thank you very much! Best, immanuel Duke University Email: immanuelsvera..gmail.com Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 13-Mar-2012 ****************************************** %NProcShared=8 Will use up to 8 processors via shared memory. %Mem=10GB ----------------------------------------------------------------- #p nmr=(spinspin) b3lyp/uTZ-w scf=tight integral=(grid=ultrafine) ----------------------------------------------------------------- QPErr --- A syntax error was detected in the input line. #p nmr=(spinspin) b3lyp/uTZ-w scf=tight ' Last state="GCL" TCursr= 1046 LCursr= 24 Error termination via Lnk1e in /home/dbchem/mapete/chem/g09-A.02-ifort- static/g09/l1.exe at Tue Mar 13 14:02:17 2012.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sat Mar 17 16:02:00 2012 From: "cina foroutan canyslopus!^!yahoo.co.uk" To: CCL Subject: CCL:G: using uTZ-w as Gaussian 09 basis set to predict NMR property Message-Id: <-46517-120317160009-8609-TxsjKqnMnuDgw0xZrFtrpA===server.ccl.net> X-Original-From: cina foroutan Content-Type: multipart/alternative; boundary="-681287842-2024562279-1332014401=:60577" Date: Sat, 17 Mar 2012 20:00:01 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: cina foroutan [canyslopus###yahoo.co.uk] ---681287842-2024562279-1332014401=:60577 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Immanuel,=0A=0AThe basis set that you would like to employ is not impl= emented in the Gaussian. You can see that your basis set is not recognized = by the Gaussian.You should put the basis set in your input file manually. F= or more information about this basis set please see the following paper:=0A= J. Chem. Theory Comput., 2, 1028 by Frisch et al.=0A=0AGood luck,=0A=A0=0AC= ina Foroutan-Nejad, Ph. D.=0ASchool of Chemistry, University College of Sci= ence,=0AUniversity of Tehran, Tehran, Iran=0A=0Ahttp://independent.academia= .edu/CinaForoutanNejad=0A=0A=0A=0A=0A________________________________=0A Fr= om: immanuel Feng immanuelsvera]_[gmail.com =0ATo:= "Foroutan-Nejad, Cina " =0ASent: Saturday= , 17 March 2012, 21:49=0ASubject: CCL:G: using uTZ-w as Gaussian 09 basis s= et to predict NMR property=0A =0A=0ASent to CCL by: "immanuel=A0 Feng" [imm= anuelsvera*gmail.com]=0ADear all,=0A=0AI am trying to use the uTZ-w basis s= et for nmr calculation, which is =0Asuggested on Gaussian official website:= =0Ahttp://www.gaussian.com/g_prod/g09b.htm, however, it generates errors b= elow, =0Acould anybody familiar with Gaussian tell me why? Thank you very m= uch!=0A=0ABest,=0A=0Aimmanuel=0ADuke University=0A=0AEmail: immanuelsvera..= gmail.com=0A=0AGaussian 09:=A0 EM64L-G09RevA.02 11-Jun-2009=0A=A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 13-Mar-2012=0A*****************************************= *=0A%NProcShared=3D8=0AWill use up to=A0 =A0 8 processors via shared memory= .=0A%Mem=3D10GB=0A---------------------------------------------------------= --------=0A#p nmr=3D(spinspin) b3lyp/uTZ-w scf=3Dtight integral=3D(grid=3Du= ltrafine)=0A---------------------------------------------------------------= --=0AQPErr --- A syntax error was detected in the input line.=0A#p nmr=3D(s= pinspin) b3lyp/uTZ-w scf=3Dtight=0A=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 '=0ALast state=3D"GCL"=0ATCursr=3D 1046 LCursr=3D=A0 24=0AError t= ermination via Lnk1e in /home/dbchem/mapete/chem/g09-A.02-ifort-=0Astatic/g= 09/l1.exe at Tue Mar 13 14:02:17 2012.=0A=0A=0A=0A-=3D This is automaticall= y added to each message by the mailing script =3D-=0ATo recover the email a= ddress of the author of the message, please change=0Athe strange characters= on the top line to the __ sign. You can also=0Alook up the X-Original-From:= line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY__ccl.net or = use:=0A=A0 =A0 =A0=0A=0AE-m= ail to administrators: CHEMISTRY-REQUEST__ccl.net or use=0A=A0 =A0 =A0 http:= //www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0A=0A= =A0 =A0 =A0=0A=0ABefore postin= g, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.net/jobs= =0A= =0A=0A= =0A=0A=0A=A0 =A0 =A0 ==0A=0ARTFI: http://www.ccl.net/chemistry/abo= utccl/instructions/ ---681287842-2024562279-1332014401=:60577 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Immanuel,=

The basis set that you would l= ike to employ is not implemented in the Gaussian. You can see = that your basis set is not recognized by the Gaussian. You sho= uld put the basis set in your input file manually. For more information abo= ut this basis set please see the following paper:
J.= Chem. Theory Comput., 2, 1028 by Frisch et al.

=
Good luck,
 
Cina Foroutan-Nejad, Ph. D.
School of C= hemistry, University College of Science,
University = of Tehran, Tehran, Iran

http://independent= .academia.edu/CinaForoutanNejad

From: i= mmanuel Feng immanuelsvera]_[gmail.com <owner-chemistry__ccl.net>
= To: "Foroutan-Nejad, Cina = " <canyslopus__yahoo.co.uk>
Sent: Saturday, 17 March 2012, 21:49
Subject: CCL:G: using uTZ-w as Gaussian = 09 basis set to predict NMR property


Sent to CCL= by: "immanuel  Feng" [immanuelsvera*gmail.com]
Dear all,

I = am trying to use the uTZ-w basis set for nmr calculation, which is
suggested on Gau= ssian official website:
http://www.gaussian.com/g_prod/g09b.htm, however= , it generates errors below,
could anybody familiar with Gaussian tell = me why? Thank you very much!

Best,

immanuel
Duke Universit= y

Email: immanuelsvera..gmail.com

Gaussian 09:  EM64L-G0= 9RevA.02 11-Jun-2009
              &n= bsp; 13-Mar-2012
******************************************
%NProcS= hared=3D8
Will use up to    8 processors via shared memory. %Mem=3D10GB
--------------------------------------------------------= ---------
#p nmr=3D(spinspin) b3lyp/uTZ-w scf=3Dtight integral=3D(grid= =3Dultrafine)
---------------------------------------------------------= --------
QPErr --- A syntax error was detected in the input line.
#= p nmr=3D(spinspin) b3lyp/uTZ-w scf=3Dtight
        &n= bsp;               '
Last state=3D"= GCL"
TCursr=3D 1046 LCursr=3D  24
Error termination via Lnk1e= in /home/dbchem/mapete/chem/g09-A.02-ifort-
static/g09/l1.exe at Tue Ma= r 13 14:02:17 2012.



-=3D This is automatically added to each= message by the mailing script =3D-
To recover the email address of the = author of the message, please change
the strange characters on the top l= ine to the __ sign. You can also
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E-mail to subscribers: CHEMISTRY__ccl.net or use:      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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---681287842-2024562279-1332014401=:60577-- From owner-chemistry@ccl.net Sat Mar 17 16:44:00 2012 From: "Reinaldo Pis Diez reinaldo.pisdiez###gmail.com" To: CCL Subject: CCL: Density Functional Repository Message-Id: <-46518-120317163904-11065-VhHdEt9Z4vbs+d1F2EWLiA^server.ccl.net> X-Original-From: Reinaldo Pis Diez Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 17 Mar 2012 17:38:49 -0300 MIME-Version: 1.0 Sent to CCL by: Reinaldo Pis Diez [reinaldo.pisdiez ~~ gmail.com] Dear CCL'ers, As part of my bookmarks, I've got a very interesting and useful repository of density functionals, with references, subroutines and benchmark tables. The site was located at the Science & Technology Facilities Council (STFC, UK), http://www.cse.clrc.ac.uk/qcg/dft/. However, last days the url goes to the Computational Science and Engineering Department site at STFC. I've got no idea if the former site is down or has moved to a new site. Is there anybody in the list aware of this situation? If yes, What is the new repository site, if any? Thanks in advance. Regards, Reinaldo From owner-chemistry@ccl.net Sat Mar 17 17:54:01 2012 From: "Jussi Lehtola jussi.lehtola^^helsinki.fi" To: CCL Subject: CCL:G: using uTZ-w as Gaussian 09 basis set to predict NMR property Message-Id: <-46519-120317164258-14091-c0A+02B88kAoo0HagHVThg{}server.ccl.net> X-Original-From: Jussi Lehtola Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Sat, 17 Mar 2012 22:42:48 +0200 Mime-Version: 1.0 Sent to CCL by: Jussi Lehtola [jussi.lehtola=helsinki.fi] On Sat, 17 Mar 2012 13:49:42 -0400 "immanuel Feng immanuelsvera]_[gmail.com" wrote: > Sent to CCL by: "immanuel Feng" [immanuelsvera*gmail.com] > Dear all, > > I am trying to use the uTZ-w basis set for nmr calculation, which is > suggested on Gaussian official website: > http://www.gaussian.com/g_prod/g09b.htm, however, it generates errors > below, could anybody familiar with Gaussian tell me why? Thank you > very much! I think you should also look into using completeness-optimized basis sets, which have been shown to outperform conventional energy-optimized basis sets for e.g. magnetic properties, see the following article and citing work. P. Manninen and J. Vaara, "Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic properties", J. Comp. Chem. 27 (2006), pp. 434 - 445. http://onlinelibrary.wiley.com/doi/10.1002/jcc.20358/abstract You can generate completeness-optimized primitive sets with, e.g., Kruununhaka or ERKALE, which are both freely available online and can output basis sets in the format used by Gaussian. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.lehtola(!)helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.lehtola(!)helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- From owner-chemistry@ccl.net Sat Mar 17 18:29:00 2012 From: "=?ISO-8859-1?Q?J=E9r=F4me?= Kieffer jerome.kieffer:_:terre-adelie.org" To: CCL Subject: CCL: Sort of an off topic question Message-Id: <-46520-120317172757-27871-nANl1vHuUK5L3Wevg0uu4Q*|*server.ccl.net> X-Original-From: =?ISO-8859-1?Q?J=E9r=F4me?= Kieffer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 17 Mar 2012 22:27:47 +0100 Mime-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?J=E9r=F4me?= Kieffer [jerome.kieffer-.-terre-adelie.org] On Sat, 17 Mar 2012 12:09:32 -0400 "John McKelvey jmmckel++gmail.com" wrote: > I realize that CCL has pointed mostly about software applications... > However the part not discussed is also very important: Hardware.. and > tech aspects.. So, where is a good place to post general questions > about hardware performance, perhaps mostly CPUs, coolers and > overclocking ? I would like to point 2 things: * yes the sandy-bridge is a very good processor (I personally own a 2600). The Xeon version for servers just came out a couple of weeks ago and with 4 memory lanes; it is very well suited for quantum chemistry... but I would not go for over-clocking (above the "turbo" mode made by the manufacturer). Reliability counts more than pure speed. When you see that current «records» in over-clocking are performed with liquid nitrogen cooled chips (if not helium cooled), I would not trust result coming from this piece of silicium. * Progress in algorithm is much faster then Moore's law (x2 every 18 month). So following the trend in hardware is nice (but very predictable); following trends in software is great. Cheers, -- Jérôme Kieffer PS: http://www.tomshardware.com/