From owner-chemistry@ccl.net Wed May 2 02:56:00 2012 From: "Val Gillet v.gillet!A!sheffield.ac.uk" To: CCL Subject: CCL: Sheffield Chemoinformatics Conference: July 2013 Message-Id: <-46831-120502024806-19140-DweIQ4W+E7gFa82h9Nsgvw/./server.ccl.net> X-Original-From: "Val Gillet" Date: Wed, 2 May 2012 02:48:04 -0400 Sent to CCL by: "Val Gillet" [v.gillet,sheffield.ac.uk] First announcement for: The Sixth Joint Sheffield Conference on Chemoinformatics, 22-24 July 2013. The conference will be held at The University of Sheffield, UK. The meeting is being sponsored by the Chemical Structure Association Trust and the Molecular Graphics and Modelling Society. The call for papers will be announced in the autumn and further details will be placed at http://cisrg.shef.ac.uk/shef2013/ v.gillet*o*sheffield.ac.uk From owner-chemistry@ccl.net Wed May 2 05:16:00 2012 From: "Anandagopal Sarkar aas14d|*|gmail.com" To: CCL Subject: CCL:G: use of four processors in one computer for Gaussian program Message-Id: <-46832-120502051413-28325-gG2tyRiavE0YdQF3M/CbWw*server.ccl.net> X-Original-From: Anandagopal Sarkar Content-Type: multipart/alternative; boundary=e89a8ff24e95eb6cfa04bf0a1b6d Date: Wed, 2 May 2012 14:44:05 +0530 MIME-Version: 1.0 Sent to CCL by: Anandagopal Sarkar [aas14d%%gmail.com] --e89a8ff24e95eb6cfa04bf0a1b6d Content-Type: text/plain; charset=ISO-8859-1 Dear Ali, you should use %nprocshared=4 instead of %nproc=4 if your OS is windows then check the log file to see how many processors were actually used. best regards ananda On Mon, Apr 30, 2012 at 8:32 AM, alireza zeinali ar.zeinali,+,yahoo.com < owner-chemistry|ccl.net> wrote: > Dear ccl-netters, > > > I have a quad-core computer on which I have submitted Gaussian program > under windows. > > I tried to use the four processors in the computer by putting %nproc=4. > However, when I > checked the task manager, I see only one processor is running. > > Anyone has idea how to make use of the four processors? > > Thank you > Alireza -- *Ananda Gopal Sarkar* *C/O Dr. Swapan Chakrabarti,* *Dept. of Chemistry,* *University of Calcutta* *Kolkata 09* *W.B.* *India* --e89a8ff24e95eb6cfa04bf0a1b6d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Ali,
you should use %nprocshared=3D4 instead of %nproc=3D4
if your OS is windows then check the log file to see how many processors= were actually used.
best regards
ananda

On Mon, Apr 30, 2012 at 8:32 AM, alireza zeinali ar.zeinali,+,yahoo.com <owner-chemistry|ccl.net> wrote:
Dear ccl-n= etters,


I have a quad-core computer on which I have submitted Gaussian prog= ram under windows.

I tried to use the four processors in the compute= r by putting %nproc=3D4. However, when I
checked the task manager, I see= only one processor is running.

Anyone has idea how to make use of the four processors?

Thank yo= u
Alireza



<= /div> --
Ananda Gopal Sarkar
C/O Dr. Swapan Chakrabarti,<= /i>
Dept. of Chemistry,
University of= Calcutta
Kolkata 09
W.B.
India

--e89a8ff24e95eb6cfa04bf0a1b6d-- From owner-chemistry@ccl.net Wed May 2 08:02:01 2012 From: "Abhinav Tathe goldenabhi]=[gmail.com" To: CCL Subject: CCL:G: Gaussian optimization problem Message-Id: <-46833-120502032651-17651-bGPL7hcygXq72fXhx+mVww]=[server.ccl.net> X-Original-From: Abhinav Tathe Content-Type: multipart/alternative; boundary=0015175d02a4dc5a5c04bf089b7c Date: Wed, 2 May 2012 12:56:42 +0530 MIME-Version: 1.0 Sent to CCL by: Abhinav Tathe [goldenabhi[]gmail.com] --0015175d02a4dc5a5c04bf089b7c Content-Type: text/plain; charset=ISO-8859-1 Dear Chin-Hung Lai , If you are using windows XP you have to change limits of paging file,(u may find it in control panel somewhere) G09 needs to set maximum at atleast 6018MB . then restart your computer and see it should work. thank you. Abhinav Tathe | Research Scholar | Dyestuff Tech.Dept, ICT,Mumbai. | Mobile : +91 7666110210 | goldenabhi]_[gmail.com On Tue, May 1, 2012 at 7:23 AM, Chin Hung Lai chlai125 ~ csmu.edu.tw < owner-chemistry]_[ccl.net> wrote: > > Sent to CCL by: "Chin Hung Lai" [chlai125]*[csmu.edu.tw] > Dears all: > I just brought Gaussian 09 for windows and installed in my computer. But > there was something wrong happened as I used CCSD/AUG-cc-pVTZ to calculate > the geometry of H2. My input file and output files could be seen below: > the input file: > %chk=H2.chk > %mem=1500MB > %nproc=1 > #p ccsd(maxcycles=950)/AUG-cc-pVTZ scf=direct optcyc=5 > opt=(grad,noeigen) > > Geometry of H2 > > 0,1 > H > H 1 r1 > > r1=0.7070 > > the complete output file > Entering Link 1 = C:\G09W\l1.exe PID= 912. > > Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, > Gaussian, Inc. All Rights Reserved. > > This is part of the Gaussian(R) 09 program. It is based on > the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), > the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), > the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), > the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), > the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), > the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), > the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon > University), and the Gaussian 82(TM) system (copyright 1983, > Carnegie Mellon University). Gaussian is a federally registered > trademark of Gaussian, Inc. > > This software contains proprietary and confidential information, > including trade secrets, belonging to Gaussian, Inc. > > This software is provided under written license and may be > used, copied, transmitted, or stored only in accord with that > written license. > > The following legend is applicable only to US Government > contracts under FAR: > > RESTRICTED RIGHTS LEGEND > > Use, reproduction and disclosure by the US Government is > subject to restrictions as set forth in subparagraphs (a) > and (c) of the Commercial Computer Software - Restricted > Rights clause in FAR 52.227-19. > > Gaussian, Inc. > 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 > > > --------------------------------------------------------------- > Warning -- This program may not be used in any manner that > competes with the business of Gaussian, Inc. or will provide > assistance to any competitor of Gaussian, Inc. The licensee > of this program is prohibited from giving any competitor of > Gaussian, Inc. access to this program. By using this program, > the user acknowledges that Gaussian, Inc. is engaged in the > business of creating and licensing software in the field of > computational chemistry and represents and warrants to the > licensee that it is not a competitor of Gaussian, Inc. and that > it will not use this program in any manner prohibited above. > --------------------------------------------------------------- > > > Cite this work as: > Gaussian 09, Revision C.01, > M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, > M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, > G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, > A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, > M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, > Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., > J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, > K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, > K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, > M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, > V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, > O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, > R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, > P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, > O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, > and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. > > ****************************************** > Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 > 01-May-2012 > ****************************************** > %chk=H2.chk > %mem=1500MB > %nproc=1 > Will use up to 1 processors via shared memory. > ---------------------------------------------------------------------- > #p ccsd(maxcycles=950)/AUG-cc-pVTZ scf=direct optcyc=5 opt=(grad,noeig > en) > ---------------------------------------------------------------------- > 1/6=5,10=7,11=1,18=40,38=1/1,3; > 2/12=2,17=6,18=5,29=3,40=1/2; > 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,71=1/1,2,3; > 4//1; > 5/5=2,38=5/2; > 8/6=4,9=120000,10=1/1,4; > 9/5=7,6=950,15=1/13; > 11/28=-8,29=200,42=3/11; > 10/5=6/2; > 6/7=2,8=2,9=2,10=2/1; > 7/12=7,29=1/1,2,3,16; > 1/6=5,10=7,11=1,18=40/3(2); > 2/29=3/2; > 99//99; > 2/29=3/2; > 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,71=1/1,2,3; > 4/5=5,16=3/1; > 5/5=2,38=5/2; > 8/6=4,9=120000,10=1/1,4; > 9/5=7,6=950,15=1/13; > 11/28=-8,29=200,42=3/11; > 10/5=6/2; > 7/12=7/1,2,3,16; > 1/6=5,11=1,18=40/3(-9); > 2/29=3/2; > 6/7=2,8=2,9=2,10=2/1; > 99//99; > Leave Link 1 at Tue May 01 09:35:08 2012, MaxMem= 196608000 cpu: > 0.0 > (Enter C:\G09W\l101.exe) > -------------- > Geometry of H2 > -------------- > Charge = 0 Multiplicity = 1 > Symbolic Z-Matrix: > H > H 1 r1 > Variables: > r1 0.707 > > NAtoms= 2 NQM= 0 NQMF= 0 NMMI= 2 NMMIF= 0 > NMic= 0 NMicF= 0. > Isotopes and Nuclear Properties: > (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments > (NMagM) > in nuclear magnetons) > > Atom 1 2 > IAtWgt= 1 1 > AtmWgt= 1.0078250 1.0078250 > NucSpn= 1 1 > AtZEff= 0.0000000 0.0000000 > NQMom= 0.0000000 0.0000000 > NMagM= 2.7928460 2.7928460 > Leave Link 101 at Tue May 01 09:35:08 2012, MaxMem= 196608000 cpu: > 0.0 > > The information for my computer is > 11.2" iMac > CPU: Intel Core i3(3.2 GHz) > no. of Processes: 2 > RAM: 8 GB > Operating Sytem: Mac OS X 10.6.8 + Windows XP SP3 > > Please give me your hands > Sincerely yours > Chin-Hung Lai 2012,05,01> > > --0015175d02a4dc5a5c04bf089b7c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear=A0 =A0=A0Chin-Hung Lai=A0,

If you are using windows XP you = have to change limits of paging file,(u may find it in control panel somewh= ere) G09 needs to set maximum at atleast 6018MB . then restart your compute= r and see it should work.
thank you.

= Abhinav Tathe | Research Scholar | Dyestuff Tech.Dept, ICT,Mumbai.
| Mob= ile : +91 7666110210 | goldenabhi]_[gmail.com
=A0
=A0


On Tue, May 1, 2012 at 7:23 AM, Chin Hun= g Lai chlai125 ~ csmu.edu.tw <o= wner-chemistry]_[ccl.net> wrote:

Sent to CCL by: "Chin Hung Lai" [chlai125]*[csmu.edu.tw]
Dears all:
=A0I just brought Gaussian 09 for windows and installed in my computer. Bu= t there was something wrong happened as I used CCSD/AUG-cc-pVTZ to calculat= e the geometry of H2. My input file and output files could be seen below: the input file:
%chk=3DH2.chk
%mem=3D1500MB
%nproc=3D1
#p ccsd(maxcycles=3D950)/AUG-cc-pVTZ =A0scf=3Ddirect =A0optcyc=3D5
opt=3D(grad,noeigen)

Geometry of H2

0,1
H
H 1 r1

r1=3D0.7070

the complete output file
=A0Entering Link 1 =3D C:\G09W\l1.exe PID=3D =A0 =A0 =A0 912.

=A0Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
=A0 =A0 =A0 =A0 =A0 =A0Gaussian, Inc. =A0All Rights Reserved.

=A0This is part of the Gaussian(R) 09 program. =A0It is based on
=A0the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
=A0the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
=A0the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
=A0the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
=A0the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
=A0the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
=A0the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
=A0University), and the Gaussian 82(TM) system (copyright 1983,
=A0Carnegie Mellon University). Gaussian is a federally registered
=A0trademark of Gaussian, Inc.

=A0This software contains proprietary and confidential information,
=A0including trade secrets, belonging to Gaussian, Inc.

=A0This software is provided under written license and may be
=A0used, copied, transmitted, or stored only in accord with that
=A0written license.

=A0The following legend is applicable only to US Government
=A0contracts under FAR:

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0RESTRICTED RIGHTS LEGEND

=A0Use, reproduction and disclosure by the US Government is
=A0subject to restrictions as set forth in subparagraphs (a)
=A0and (c) of the Commercial Computer Software - Restricted
=A0Rights clause in FAR 52.227-19.

=A0Gaussian, Inc.
=A0340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


=A0---------------------------------------------------------------
=A0Warning -- This program may not be used in any manner that
=A0competes with the business of Gaussian, Inc. or will provide
=A0assistance to any competitor of Gaussian, Inc. =A0The licensee
=A0of this program is prohibited from giving any competitor of
=A0Gaussian, Inc. access to this program. =A0By using this program,
=A0the user acknowledges that Gaussian, Inc. is engaged in the
=A0business of creating and licensing software in the field of
=A0computational chemistry and represents and warrants to the
=A0licensee that it is not a competitor of Gaussian, Inc. and that
=A0it will not use this program in any manner prohibited above.
=A0---------------------------------------------------------------


=A0Cite this work as:
=A0Gaussian 09, Revision C.01,
=A0M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
=A0M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
=A0G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
=A0A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
=A0M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
=A0Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
=A0J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
=A0K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
=A0K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
=A0M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
=A0V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
=A0O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
=A0R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
=A0P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
=A0O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
=A0and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

=A0******************************************
=A0Gaussian 09: =A0IA32W-G09RevC.01 23-Sep-2011
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A001-May-2012
=A0******************************************
=A0%chk=3DH2.chk
=A0%mem=3D1500MB
=A0%nproc=3D1
=A0Will use up to =A0 =A01 processors via shared memory.
=A0---------------------------------------------------------------------- =A0#p ccsd(maxcycles=3D950)/AUG-cc-pVTZ scf=3Ddirect optcyc=3D5 opt=3D(grad= ,noeig
=A0en)
=A0---------------------------------------------------------------------- =A01/6=3D5,10=3D7,11=3D1,18=3D40,38=3D1/1,3;
=A02/12=3D2,17=3D6,18=3D5,29=3D3,40=3D1/2;
=A03/5=3D16,6=3D1,7=3D10,11=3D9,16=3D1,25=3D1,30=3D1,71=3D1/1,2,3;
=A04//1;
=A05/5=3D2,38=3D5/2;
=A08/6=3D4,9=3D120000,10=3D1/1,4;
=A09/5=3D7,6=3D950,15=3D1/13;
=A011/28=3D-8,29=3D200,42=3D3/11;
=A010/5=3D6/2;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A07/12=3D7,29=3D1/1,2,3,16;
=A01/6=3D5,10=3D7,11=3D1,18=3D40/3(2);
=A02/29=3D3/2;
=A099//99;
=A02/29=3D3/2;
=A03/5=3D16,6=3D1,7=3D10,11=3D9,16=3D1,25=3D1,30=3D1,71=3D1/1,2,3;
=A04/5=3D5,16=3D3/1;
=A05/5=3D2,38=3D5/2;
=A08/6=3D4,9=3D120000,10=3D1/1,4;
=A09/5=3D7,6=3D950,15=3D1/13;
=A011/28=3D-8,29=3D200,42=3D3/11;
=A010/5=3D6/2;
=A07/12=3D7/1,2,3,16;
=A01/6=3D5,11=3D1,18=3D40/3(-9);
=A02/29=3D3/2;
=A06/7=3D2,8=3D2,9=3D2,10=3D2/1;
=A099//99;
=A0Leave Link =A0 =A01 at Tue May 01 09:35:08 2012, MaxMem=3D =A0196608000 = cpu: =A0 =A0 =A0 0.0
=A0(Enter C:\G09W\l101.exe)
=A0--------------
=A0Geometry of H2
=A0--------------
=A0Charge =3D =A00 Multiplicity =3D 1
=A0Symbolic Z-Matrix:
=A0H
=A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01 =A0 =A0r1
=A0 =A0 =A0 Variables:
=A0r1 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00.707

=A0NAtoms=3D =A0 =A0 =A02 NQM=3D =A0 =A0 =A0 =A00 NQMF=3D =A0 =A0 =A0 0 NMM= I=3D =A0 =A0 =A02 NMMIF=3D =A0 =A0 =A00
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0NMic=3D =A0 =A0 =A0 0 NMicF=3D =A0 =A0 =A00= .
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Isotopes and Nuclear Properties: =A0(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (= NMagM)
=A0in nuclear magnetons)

=A0Atom =A0 =A0 =A0 =A0 1 =A0 =A0 =A0 =A0 =A0 2
=A0IAtWgt=3D =A0 =A0 =A0 =A0 =A0 1 =A0 =A0 =A0 =A0 =A0 1
=A0AtmWgt=3D =A0 1.0078250 =A0 1.0078250
=A0NucSpn=3D =A0 =A0 =A0 =A0 =A0 1 =A0 =A0 =A0 =A0 =A0 1
=A0AtZEff=3D =A0 0.0000000 =A0 0.0000000
=A0NQMom=3D =A0 =A00.0000000 =A0 0.0000000
=A0NMagM=3D =A0 =A02.7928460 =A0 2.7928460
=A0Leave Link =A0101 at Tue May 01 09:35:08 2012, MaxMem=3D =A0196608000 cp= u: =A0 =A0 =A0 0.0

The information for my computer is
11.2" iMac
CPU: Intel Core i3(3.2 GHz)
no. of Processes: 2
RAM: 8 GB
Operating Sytem: Mac OS X 10.6.8 + Windows XP SP3

Please give me your hands
Sincerely yours
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0Chin-Hung Lai 2012,05,01



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--0015175d02a4dc5a5c04bf089b7c-- From owner-chemistry@ccl.net Wed May 2 08:38:01 2012 From: "Nattawan Tachibutra natta_tachi|a|hotmail.com" To: CCL Subject: CCL:G: Keyword GGA-PW91 and pseudo potential for G09 Message-Id: <-46834-120502035204-15466-tJE+D7sLRC59TAO52AR/5A^^^server.ccl.net> X-Original-From: "Nattawan Tachibutra" Date: Wed, 2 May 2012 03:52:02 -0400 Sent to CCL by: "Nattawan Tachibutra" [natta_tachi#hotmail.com] Dear All, I have found the computational details in some papers that Paper 1) The authors performed a calculation with GGA functional parameterized by PBE using Vienna software package (VASP). Paper 2) The authors used semi-core pseudo-potential to treat core electrons and GGA-PW91 function for the exchange-correlation contribution to the total electronic energy. Here, they use DMol3 package. I am using Gaussian 09 and I am a new user. In order to obtain similar results, could you please tell me that, for each case above, what keywords should be used for G09 input file? Thank you very much in advance for your kindness. Regards, Nattawan From owner-chemistry@ccl.net Wed May 2 10:21:00 2012 From: "sina rastegar sina_rastegar1979::yahoo.com" To: CCL Subject: CCL:G: Keyword GGA-PW91 and pseudo potential for G09 Message-Id: <-46835-120502101507-1098-3kM/pz5UP4wgxvIMYxTJwA^_^server.ccl.net> X-Original-From: sina rastegar Content-Type: multipart/alternative; boundary="1665047788-700143578-1335968096=:28463" Date: Wed, 2 May 2012 07:14:56 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: sina rastegar [sina_rastegar1979^^^yahoo.com] --1665047788-700143578-1335968096=:28463 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable You can use the keywords PBEPBE for periodic boundary condition and MPW1PW9= 1 instead respectively. Best Regards Sina Rastegar --- On Wed, 5/2/12, Nattawan Tachibutra natta_tachi|a|hotmail.com wrote: > From: Nattawan Tachibutra natta_tachi|a|hotmail.com Subject: CCL:G: Keyword GGA-PW91 and pseudo potential for G09 To: "Rastegar, Sina " Date: Wednesday, May 2, 2012, 3:52 AM Sent to CCL by: "Nattawan=A0 Tachibutra" [natta_tachi#hotmail.com] Dear All, I have found the computational details in some papers that Paper 1) =A0=A0=A0The authors performed a calculation with GGA functional parameteri= zed by PBE using Vienna software package (VASP). Paper 2) =A0=A0=A0The authors used semi-core pseudo-potential to treat core electron= s and GGA-PW91 function for the exchange-correlation contribution to the to= tal electronic energy. Here, they use DMol3 package. I am using Gaussian 09 and I am a new user. In order to obtain similar resu= lts,=A0 could you please tell me that, for each case above, what keywords s= hould be used for G09 input file? Thank you very much in advance for your kindness. Regards, Nattawan -=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0--1665047788-700143578-1335968096=:28463 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
You can use the keywords PBEPBE for periodic = boundary condition and MPW1PW91 instead respectively.

Be= st Regards

Sina Rastegar

--- On Wed, 5/2= /12, Nattawan Tachibutra natta_tachi|a|hotmail.com <owner-chemistry%a%c= cl.net> wrote:

From: Nattawan Ta= chibutra natta_tachi|a|hotmail.com <owner-chemistry%a%ccl.net>
Subje= ct: CCL:G: Keyword GGA-PW91 and pseudo potential for G09
To: "Rastegar, = Sina " <sina_rastegar1979%a%yahoo.com>
Date: Wednesday, May = 2, 2012, 3:52 AM


Sent to CCL by: "Natta= wan  Tachibutra" [natta_tachi#hotmail.com]
Dear All,
I have foun= d the computational details in some papers that
Paper 1)
   The authors performed a calculation with GGA funct= ional parameterized by PBE using Vienna software package (VASP).

Pap= er 2)
   The authors used semi-core pseudo-potential to t= reat core electrons and GGA-PW91 function for the exchange-correlation cont= ribution to the total electronic energy. Here, they use DMol3 package.
<= br>I am using Gaussian 09 and I am a new user. In order to obtain similar r= esults,  could you please tell me that, for each case above, what keyw= ords should be used for G09 input file?

Thank you very much in advan= ce for your kindness.

Regards,
Nattawan



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--1665047788-700143578-1335968096=:28463-- From owner-chemistry@ccl.net Wed May 2 22:40:01 2012 From: "Nattawan Tachibutra natta_tachi*|*hotmail.com" To: CCL Subject: CCL: run parallel G09 without Linda Message-Id: <-46836-120502223747-9950-6lQRlmlMz9e7UmBL6YZJWg]=[server.ccl.net> X-Original-From: "Nattawan Tachibutra" Date: Wed, 2 May 2012 22:37:45 -0400 Sent to CCL by: "Nattawan Tachibutra" [natta_tachi*_*hotmail.com] Dear All, First of all, I would like to thank Sina Rastegar and Marcel Swart very much for a useful information concerning a title "Keyword GGA-PW91 and pseudo potential for G09" posted previously. Now I have another question. We have purchased G09 with Linda. However, I prefer to run parallel using 8 cores within 1 node (i.e. do not use Linda). My input file is ----------------------- %chk =file.chk %mem=8MW %NProcShared=8 # opt B3LYP/6-31G*