From owner-chemistry@ccl.net Tue Jan 29 08:21:01 2013 From: "J D Whitfield jdwhitfield * gmail.com" To: CCL Subject: CCL:G: Facing difficulty in running g03 peogramm Message-Id: <-48146-130128142958-317-eRIrALpTpcdIpFD5PcJirg-.-server.ccl.net> X-Original-From: J D Whitfield Content-Type: multipart/alternative; boundary=20cf3071cecee4af9404d45e4cfc Date: Mon, 28 Jan 2013 20:29:48 +0100 MIME-Version: 1.0 Sent to CCL by: J D Whitfield [jdwhitfield|,|gmail.com] --20cf3071cecee4af9404d45e4cfc Content-Type: text/plain; charset=ISO-8859-1 What method are you using (e.g. HF, DFT, CCSD, etc)? This can make a big difference in the run-time. Also what qualifies as a "very long time"? James -- Dr. J. D. Whitfield VCQ Postdoctoral Fellow Vienna Center for Quantum Science and Technology email: james.whitfield+*+univie.ac.at web: homepage.univie.ac.at/james.whitfield On Mon, Jan 28, 2013 at 12:03 PM, Manjunath Ningappa Wari sm5wari^^^ gmail.com wrote: > > Sent to CCL by: "Manjunath Ningappa Wari" [sm5wari^^gmail.com] > I am calculating dipole moment in ground state for coumarine molecules > using > g03 program. It is taking very long time to calculate, so plz suggest me > how to > run faster the g03 program. > > Thanking you > Manjunath Wari > Dept of Physics > Karnatk University > Dharwad. > > e-mail: sm5wari_._gmail.com> > > --20cf3071cecee4af9404d45e4cfc Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
What method are you using (e.g. HF, DFT, CCSD, etc)? =A0Th= is can make a big difference in the run-time. Also what qualifies as a &quo= t;very long time"?=A0

James

--

Dr. J. D. Whitfield
VCQ Postdoctoral Fellow
V= ienna Center for Quantum Science and Technology





On Mon, Jan 28, 2013 at 12:03 PM, Manjun= ath Ningappa Wari sm5wari^^^gmail.com <owner-chemistry+*+ccl.net> wrote:

Sent to CCL by: "Manjunath Ningappa Wari" [sm5wari^^gmail.com]
I am calculating dipole moment in ground state for coumarine molecules usin= g
g03 program. It is taking very long time to calculate, so plz suggest me ho= w to
run faster the g03 program.

Thanking you
Manjunath Wari
Dept of Physics
Karnatk University
Dharwad.

e-mail: sm5wari_._gmail.com<= /a>



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--20cf3071cecee4af9404d45e4cfc-- From owner-chemistry@ccl.net Tue Jan 29 08:57:01 2013 From: "Bijan Mondal mondal.bijan---gmail.com" To: CCL Subject: CCL: Running EHC in C.A.C.A.O.: Problems with input Message-Id: <-48147-130128235010-27422-Fqk45eP5S3z5OIOyLjKgOw-*-server.ccl.net> X-Original-From: Bijan Mondal Content-Type: multipart/alternative; boundary=20cf307f30f8ed319404d4661f79 Date: Tue, 29 Jan 2013 10:19:54 +0530 MIME-Version: 1.0 Sent to CCL by: Bijan Mondal [mondal.bijan%a%gmail.com] --20cf307f30f8ed319404d4661f79 Content-Type: text/plain; charset=ISO-8859-1 Dear Users, Could you please tell me how can I run C.A.C.A.O program in windows7 32 bit? If any one have C.A.C.A.O windows7-32 bit version could you please send me. Many thanks. With Best Regards, Bijan On Mon, Jan 28, 2013 at 4:36 PM, Mark ta L. Munzarov marketa]![chemi.muni.cz wrote: > > Sent to CCL by: "Mark ta L. Munzarov " [marketa-$-chemi.muni.cz] > Dear CCL members, > > I am trying to run an Extended Hueckel Calculation in the program > C.A.C.A.O using dosbox under free bsd. I have the following input: > > TITL calculation of MOs for IrS complex with Ir_S bond 2.13 A ^M > KEYW EL CM NC WF RO^M > FV1 2.31 2.32 2.33 2.34 2.35 2.36 2.37 2.38 > ORIG IR > INTZM 2 S FV1 > INTZM 3 Cl 1 2.37 2 93.4 > INTZM 4 Cl 1 2.36 2 91.1 3 90.7 > INTZM 5 Cl 1 2.36 2 93.2 3 -178.9 > INTZM 6 Cl 1 2.37 2 93.6 3 -89.0 > INTZM 7 N 1 2.14 2 178.4 3 108.9 > INTZM 8 O 2 1.47 1 118.6 3 88.7 > INTZM 9 C 2 1.78 1 111.7 3 -36.1 > INTZM 10 C 2 1.78 1 111.8 3 -146.4 > INTZM 11 C 7 1.35 1 130.4 2 -158.4 > INTZM 12 C 7 1.33 1 124.4 2 17.9 > INTZM 13 H 9 1.09 2 107.3 1 67.0 > INTZM 14 H 9 1.09 2 106.8 1 -173.6 > INTZM 15 H 9 1.09 2 109.0 1 -52.5 > INTZM 16 H 10 1.09 2 106.7 1 172.9 > INTZM 17 H 10 1.09 2 107.3 1 -67.7 > INTZM 18 H 10 1.09 2 109.1 1 51.8 > INTZM 19 H 12 1.08 7 124.3 1 3.0 > INTZM 20 N 12 1.33 7 111.9 1 -176.6 > INTZM 21 H 20 1.01 12 124.4 7 179.5 > INTZM 22 C 11 1.38 7 110.6 1 176.4 > INTZM 23 N 11 1.35 7 129.1 1 -3.9 > INTZM 24 H 23 1.02 11 119.0 7 -5.5 > INTZM 25 C 22 1.41 11 119.6 7 -179.8 > INTZM 26 C 23 1.34 11 117.5 7 -179.9 > INTZM 27 N 25 1.32 22 123.2 11 179.8 > INTZM 28 N 25 1.35 22 117.1 11 -0.2 > INTZM 29 H 26 1.08 23 116.0 11 179.3 > INTZM 30 H 27 1.01 25 117.9 22 2.3 > INTZM 31 H 27 1.01 25 117.9 22 177.7 > END^M > > After I run EHT, I get the following error message: > "Integer FORMAT can't read field starting at column 13 in this line: > INTZM 2 S FV1 > > Stop - Program terminated. " > > Can anybody see what is wrong in the input? > > Thank you very much, > > Marketa Munzarova > marketa#chemi.muni.cz > Masaryk University, Brno, Czech Republic> > > -- *"There are no such electron-deficient compounds,* * **only theory-deficient chemists." --* R.E. Rundle Bijan Mondal Research Scholar Mob: 7667156593 Department of Chemistry I.I.T Madras Chennai --20cf307f30f8ed319404d4661f79 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Users,
Could you please tell me how can I run C.A.C.A.O program in = windows7 32 bit?
If any one have C.A.C.A.O windows7-32 bit version could= you please send me.

Many thanks.

With Best Regards,
Bijan=


On Mon, Jan 28, 2013 at 4:36 PM, Mark ta= L. Munzarov marketa]![chemi.muni.cz <= span dir=3D"ltr"><owner-chemistry+*+ccl.net> wrote:

Sent to CCL by: "Mark =A0ta L. Munzarov =A0" [marketa-$-chemi.muni.cz]
Dear CCL members,

I am trying to run an Extended Hueckel Calculation in the program C.A.C.A.O= using dosbox under free bsd. I have the following input:

TITL calculation of MOs for IrS complex with Ir_S bond 2.13 A ^M
KEYW EL CM NC WF RO^M
FV1 2.31 2.32 2.33 2.34 2.35 2.36 2.37 2.38
ORIG IR
INTZM 2 S =A0 FV1
INTZM 3 Cl 1 2.37 2 93.4
INTZM 4 Cl 1 2.36 2 91.1 =A03 90.7
INTZM 5 Cl 1 2.36 2 93.2 =A03 -178.9
INTZM 6 Cl 1 2.37 2 93.6 =A03 -89.0
INTZM 7 N =A01 2.14 2 178.4 3 108.9
INTZM 8 O =A02 1.47 1 118.6 3 88.7
INTZM 9 C =A02 1.78 1 111.7 3 -36.1
INTZM 10 C =A02 1.78 1 111.8 3 -146.4
INTZM 11 C =A07 1.35 1 130.4 2 -158.4
INTZM 12 C =A07 1.33 1 124.4 2 17.9
INTZM 13 H =A09 1.09 2 107.3 1 67.0
INTZM 14 H =A09 1.09 2 106.8 1 -173.6
INTZM 15 H =A09 1.09 2 109.0 1 -52.5
INTZM 16 H 10 1.09 2 106.7 1 172.9
INTZM 17 H 10 1.09 2 107.3 1 -67.7
INTZM 18 H 10 1.09 2 109.1 1 51.8
INTZM 19 H 12 1.08 7 124.3 1 3.0
INTZM 20 N 12 1.33 7 111.9 1 -176.6
INTZM 21 H 20 1.01 12 124.4 7 179.5
INTZM 22 C 11 1.38 7 110.6 1 176.4
INTZM 23 N 11 1.35 7 129.1 1 -3.9
INTZM 24 H 23 1.02 11 119.0 7 -5.5
INTZM 25 C 22 1.41 11 119.6 7 -179.8
INTZM 26 C 23 1.34 11 117.5 7 -179.9
INTZM 27 N 25 1.32 22 123.2 11 179.8
INTZM 28 N 25 1.35 22 117.1 11 -0.2
INTZM 29 H 26 1.08 23 116.0 11 179.3
INTZM 30 H 27 1.01 25 117.9 22 2.3
INTZM 31 H 27 1.01 25 117.9 22 177.7
END^M

After I run EHT, I get the following error message:
"Integer FORMAT can't read field starting at column 13 in this lin= e:
INTZM 2 S =A0 FV1

Stop - Program terminated. "

Can anybody see what is wrong in the input?

Thank you very much,

Marketa Munzarova
marketa#chemi.muni.cz
Masaryk University, Brno, Czech Republic



-=3D This is automatically added to each message by the mailing script =3D-=
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--
"There are no such electron= -deficient compounds,
=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 =A0only theory-deficient c= hemists." -- R.E. Rundle
<= font color=3D"#000099"> =A0
Bijan Mondal
Resea= rch Scholar
Mob: 7667156593
Department of Chemistry
I.I.T Madra= s
Chennai
--20cf307f30f8ed319404d4661f79-- From owner-chemistry@ccl.net Tue Jan 29 09:32:01 2013 From: "Muhammad Hagras mahagras(~)ucdavis.edu" To: CCL Subject: CCL:G: Gaussian Zindo Fragment HELP! Message-Id: <-48148-130129025058-25628-iLs5f7H3XVOteuxCIdBCKA(!)server.ccl.net> X-Original-From: "Muhammad Hagras" Date: Tue, 29 Jan 2013 02:50:47 -0500 Sent to CCL by: "Muhammad Hagras" [mahagras=ucdavis.edu] Hey guys, I need some help in using Gaussian 09 Zindo with fragment method, Here is my input file, %Chk=PROTCHECK.chk %NProcShared=24 %Mem=2056MW #T SP UZINDO/1 Guess=(Fragment=3) Pop=Full NoSymmetry SCF= (Conver=4,MaxCycle=10000) But the job stops and gives me the following error message, (Enter /cm/shared/apps/binaries-amd/g09/l122.exe) FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)= -685 Len= 576 IPos= 0 Q= 469125 08858272 It is "FileIO operation on non-existent file", which file is that ? what am I doing wrong ? I appreciate your help, Thanks, Muhammad mahagras a ucdavis.edu From owner-chemistry@ccl.net Tue Jan 29 10:06:01 2013 From: "uekstrom(!)gmail.com uekstrom(!)gmail.com" To: CCL Subject: CCL:G: NTOs and degenerate excited states Message-Id: <-48149-130129083426-20792-ZJlsyfeNbMsydqnUonUZig[]server.ccl.net> X-Original-From: "uekstrom/./gmail.com" Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 29 Jan 2013 14:34:20 +0100 MIME-Version: 1.0 Sent to CCL by: "uekstrom[-]gmail.com" [uekstrom[-]gmail.com] Dear Jessica, I am not familiar with the implementation in Gaussian, but I think the problem is that you are thinking that NTO 76 is the same orbital for both the excitations. This is not the case, each excitation will have its own "most important NTO". O76 is thus a different orbital for your two states. What you can do in principle (and maybe in practice with Gaussian?) is to plot the NTO's for each of these two excitation, and compare the orbitals. Each of your two excitations have two important NTO's. You cannot expect just one orbital to be involved when there are two degenerate excited states, the problem is that NTO method is not allowed to "rotate" between these degenerate excited states in the same way as it does with the virtual orbitals. You _might_ be able to sum up 0.32176 + 0.54832 = 0.87, and assign this number to each of the excited states, if (because of symmetry) the O75 of the first state is O76 of the second, and vice versa, but in any case you don't add upp the eigenvalues of different excited states. I hope this helps, and again: I don't know how Gaussian implements this or exactly what the output means. Regards, Ulf Ekstrom, Oslo From owner-chemistry@ccl.net Tue Jan 29 10:41:00 2013 From: "Gkourmpis, Thomas Thomas.Gkourmpis,borealisgroup.com" To: CCL Subject: CCL:G: Facing difficulty in running g03 peogramm Message-Id: <-48150-130129091514-18748-Ovk+MVqsl0l6ZmSugkDIhw!=!server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_1F6EE93266D93848A521EDB3F2B53E3001CEA57547CMS02mignetwo_" Date: Tue, 29 Jan 2013 15:14:57 +0100 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis:borealisgroup.com] --_000_1F6EE93266D93848A521EDB3F2B53E3001CEA57547CMS02mignetwo_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable James what you are asking is impossible to answer as it depends on a number= of parameters like the type of computer you use, the size of your system a= nd the level of accuracy (theory and/or basis set) you want your results to= have=2E=0D=0A=0D=0ATraditionally for the same system and basis set HF is f= aster than DFT and DFT is faster than CCSD (the later one coincidentally is= an expensive method)=0D=0A=0D=0AI am sorry I cannot provide a more compreh= ensive answer but in reality you are constrained by the parameters I have o= utlined above=2E=0D=0A=0D=0ARegardless I hope this helps=0D=0AThomas=0D=0A= =0D=0AThomas Gkourmpis=0D=0AResearcher - Innovation & Technology=0D=0ABorea= lis AB | SE-444 86 Stenungsund | Sweden=0D=0ATel=2E +46 303 205 576 | Mobil= e +46 766 378 106 | Fax +46 303 866 49=0D=0Awww=2Eborealisgroup=2Ecom | 556078-6633 | Swedish Companies Registratio= n Office=0D=0Athomas=2Egkourmpis_-_borealisgroup=2Ecom=0D=0A___________________________________=0D=0ABore= alis - Shaping the Future with Plastics=0D=0A=0D=0A=0D=0A=0D=0AFrom: owner-= chemistry+thomas=2Egkourmpis=3D=3Dborealisgroup=2Ecom_-_ccl=2Enet [mailto:own= er-chemistry+thomas=2Egkourmpis=3D=3Dborealisgroup=2Ecom_-_ccl=2Enet] On Beha= lf Of J D Whitfield jdwhitfield * gmail=2Ecom=0D=0ASent: Monday, January 28= , 2013 8:30 PM=0D=0ATo: Gkourmpis, Thomas=0D=0ASubject: CCL:G: Facing diffi= culty in running g03 peogramm=0D=0A=0D=0AWhat method are you using (e=2Eg= =2E HF, DFT, CCSD, etc)? This can make a big difference in the run-time=2E= Also what qualifies as a "very long time"?=0D=0A=0D=0AJames=0D=0A=0D=0A--= =0D=0A=0D=0ADr=2E J=2E D=2E Whitfield=0D=0AVCQ Postdoctoral Fellow=0D=0AVie= nna Center for Quantum Science and Technology=0D=0A=0D=0Aemail: james=2Ewhi= tfield() univie=2Eac=2Eat=0D= =0Aweb: homepage=2Eunivie=2Eac=2Eat/james=2Ewhitfield=0D=0A=0D=0A=0D=0A=0D=0AOn Mon, Jan 28, 201= 3 at 12:03 PM, Manjunath Ningappa Wari sm5wari^^^gmail=2Ecom >= wrote:=0D=0A=0D=0ASent to CCL by: "Manjunath Ningappa Wari" [sm5wari^^gmai= l=2Ecom]=0D=0AI am calculating dipole moment in ground = state for coumarine molecules using=0D=0Ag03 program=2E It is taking very l= ong time to calculate, so plz suggest me how to=0D=0Arun faster the g03 pro= gram=2E=0D=0A=0D=0AThanking you=0D=0AManjunath Wari=0D=0ADept of Physics=0D= =0AKarnatk University=0D=0ADharwad=2E=0D=0A=0D=0Ae-mail: sm5wari_=2E_gmail= =2Ecom=0D=0A=0D=0A=0D=0A=0D=0A-=3D This is automaticall= y added to each message by the mailing script =3D- or= use:=0D=0A http://www=2Eccl=2Enet/cgi-bin/ccl/send_ccl_message=0D=0A= =0D=0AE-mail to administrators: CHEMISTRY-REQUEST() ccl=2Enet or use=0D=0A http://www=2Eccl=2Enet/cgi-bin= /ccl/send_ccl_message=0D=0A=0D=0ASubscribe/Unsubscribe:=0D=0A http://w= ww=2Eccl=2Enet/chemistry/sub_unsub=2Eshtml=0D=0A=0D=0ABefore posting, check= wait time at: http://www=2Eccl=2Enet=0D=0A=0D=0AJob: http://www=2Eccl=2Ene= t/jobs=0D=0AConferences: http://server=2Eccl=2Enet/chemistry/announcements/= conferences/=0D=0A=0D=0ASearch Messages: http://www=2Eccl=2Enet/chemistry/s= earchccl/index=2Eshtml=0D=0A

James what you are asking is imp= ossible to answer as it depends on a number of parameters like the type of = computer you use, the size of your system and the level of accuracy (theory= and/or basis set) you want your results to have=2E

 <= /span>

Tradit= ionally for the same system and basis set HF is faster than DFT and DFT is = faster than CCSD (the later one coincidentally is an expensive method)=

 

I am sorry I cannot provide a more comprehensive answer but in= reality you are constrained by the parameters I have outlined above=2E

 

Regardless I hope this helps

Thomas=

 

Thomas Gkourmpis
Researcher - Innovation & Technolog= y

Borealis AB | SE-444 86 Stenungsund | Sweden
Tel=2E +46 303 205 576 | Mobile +46 766 378 106 |= Fax +46 303 866 49
www=2Eborealisgroup=2Ecom | 556= 078-6633 | Swedish Companies Registration Office

thomas=2Egkourmpis_-_= borealisgroup=2Ecom

___________________________________
Borealis - Shaping the Future with Plastics

 

 

=  

<= span lang=3DEN-US style=3D'font-size:10=2E0pt;font-family:"Tahoma","sans-se= rif"'>From: owner-chemistry+thomas=2Egkourmpis=3D=3Dborea= lisgroup=2Ecom_-_ccl=2Enet [mailto:owner-chemistry+thomas=2Egkourmpis=3D=3Dbo= realisgroup=2Ecom_-_ccl=2Enet] On Behalf Of J D Whitfield jdwhitfield = * gmail=2Ecom
Sent: Monday, January 28, 2013 8:30 PM
To: Gkourmpis, Thomas
Subject: CCL:G: Facing difficulty in running = g03 peogramm

 

What method are you using (e=2Eg=2E HF, DF= T, CCSD, etc)?  This can make a big difference in the run-time=2E Also= what qualifies as a "very long time"? 

<= p class=3DMsoNormal> 

Ja= mes


--


Dr=2E J=2E D= =2E Whitfield

VCQ Postdoctoral Fellow=

Vienna Center for Quantum Science and Technology

 

 

 

 

On Mon, Jan 28, 2013 at 12:03 PM, Manjunath Ningappa Wari sm5wari^^^gmail=2Ecom <owner-chemistry() ccl=2Enet> w= rote:

<= br>Sent to CCL by: "Manjunath Ningappa Wari" [sm5wari^^gmail=2Ecom]
I am calculating= dipole moment in ground state for coumarine molecules using
g03 program= =2E It is taking very long time to calculate, so plz suggest me how to
r= un faster the g03 program=2E

Thanking you
Manjunath Wari
Dept = of Physics
Karnatk University
Dharwad=2E

e-mail: sm5wari_=2E_<= a href=3D"http://gmail=2Ecom" target=3D"_blank">gmail=2Ecom


=
-=3D This is automatically added to each message by the mailing script = =3D-<br


E-mail to subscribers: CHEMISTRY() ccl=2Enet or use:
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=0D=0AThis Email and any files transmitted with it are confidenti= al and intended solely for the use of the individual or the entity to whom = it is addressed=2E If you have received this Email by error, please notify = the sender and delete the material from any storage device=2E Borealis exte= nds no warranties and makes no representations as to the accuracy or comple= teness of the information provided=2E It is the customer's responsibility t= o inspect and test our products and technical advice in order to satisfy it= self as to the suitability of the products and technical advice for the cus= tomer's particular purpose=2E --_000_1F6EE93266D93848A521EDB3F2B53E3001CEA57547CMS02mignetwo_-- From owner-chemistry@ccl.net Tue Jan 29 12:32:01 2013 From: "Nuno A. G. Bandeira nuno.bandeira[a]ist.utl.pt" To: CCL Subject: CCL: Running EHC in C.A.C.A.O.: Problems with input Message-Id: <-48151-130129112733-2752-mN1jBFwbHcoqr9tDQ0xO2w]^[server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1"; format=flowed Date: Tue, 29 Jan 2013 16:27:18 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira{:}ist.utl.pt] On 29/01/2013 04:49, Bijan Mondal mondal.bijan---gmail.com wrote: > Dear Users, > Could you please tell me how can I run C.A.C.A.O program in windows7 > 32 bit? > If any one have C.A.C.A.O windows7-32 bit version could you please > send me. To use CACAO in Win7 you need to disable the aero graphics interface and use just plain VGA graphics or it won't run. Best wishes, Nuno -- Nuno A. G. Bandeira, AMRSC C8 - Centro de Química e Bioquímica FCUL, Campo Grande Lisbon 1749-016 PORTUGAL http://www.researcherid.com/rid/B-6399-2012 http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa -- From owner-chemistry@ccl.net Tue Jan 29 20:12:00 2013 From: "Sujit K Mondal sujitharvard() gmail.com" To: CCL Subject: CCL: Finding out the dielectric constant for Citric Acid Message-Id: <-48152-130129201029-26946-JgRi2bnlm3LGAKoocMWITw_-_server.ccl.net> X-Original-From: "Sujit K Mondal" Date: Tue, 29 Jan 2013 20:10:27 -0500 Sent to CCL by: "Sujit K Mondal" [sujitharvard . gmail.com] Dear User Can anybody help me to find out the dielectric constant for Citric Acid? i do not have the data. It will be really helpful if someone can help me out. Sujit From owner-chemistry@ccl.net Tue Jan 29 23:12:00 2013 From: "Mehboob Alam mehboob.cu(~)gmail.com" To: CCL Subject: CCL:G: Facing difficulty in running g03 peogramm Message-Id: <-48153-130129223623-20038-SPTDDxf7W1E5dPaDvJpjkw.:.server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary=20cf3079b90475326704d4793694 Date: Wed, 30 Jan 2013 09:06:16 +0530 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu^gmail.com] --20cf3079b90475326704d4793694 Content-Type: text/plain; charset=ISO-8859-1 Hi Manjunath Wari, I'll suggest that you to use all the processors present in your CPU (eg. for quadcore system you can use %nprocshared=4 as the first line of your input). And if you are running parallel then use lindaworkers to call several (available) nodes for your job. It will surely increase the speed of your calculations. %nprocshared keyword can be used for both serial and parallel jobs. Hope it will help. With best regards, Mehboob On Tue, Jan 29, 2013 at 7:44 PM, Gkourmpis, Thomas Thomas.Gkourmpis, borealisgroup.com wrote: > James what you are asking is impossible to answer as it depends on a > number of parameters like the type of computer you use, the size of your > system and the level of accuracy (theory and/or basis set) you want your > results to have.**** > > ** ** > > Traditionally for the same system and basis set HF is faster than DFT and > DFT is faster than CCSD (the later one coincidentally is an expensive > method)**** > > ** ** > > I am sorry I cannot provide a more comprehensive answer but in reality you > are constrained by the parameters I have outlined above. **** > > ** ** > > Regardless I hope this helps**** > > Thomas**** > > ** ** > > Thomas Gkourmpis > Researcher - Innovation & Technology**** > > Borealis AB | SE-444 86 Stenungsund | Sweden > Tel. +46 303 205 576 | Mobile +46 766 378 106 | Fax +46 303 866 49 > www.borealisgroup.com | 556078-6633 | Swedish Companies Registration > Office **** > > thomas.gkourmpis]-[borealisgroup.com**** > > ___________________________________ > Borealis - Shaping the Future with Plastics **** > > ** ** > > ** ** > > ** ** > > *From:* owner-chemistry+thomas.gkourmpis==borealisgroup.com]-[ccl.net[mailto: > owner-chemistry+thomas.gkourmpis==borealisgroup.com]-[ccl.net] *On Behalf > Of *J D Whitfield jdwhitfield * gmail.com > *Sent:* Monday, January 28, 2013 8:30 PM > *To:* Gkourmpis, Thomas > *Subject:* CCL:G: Facing difficulty in running g03 peogramm**** > > ** ** > > What method are you using (e.g. HF, DFT, CCSD, etc)? This can make a big > difference in the run-time. Also what qualifies as a "very long time"? *** > * > > ** ** > > James**** > > > **** > > --**** > > > Dr. J. D. Whitfield**** > > VCQ Postdoctoral Fellow**** > > Vienna Center for Quantum Science and Technology**** > > ** ** > > email: james.whitfield() univie.ac.at**** > > web: homepage.univie.ac.at/james.whitfield**** > > ** ** > > ** ** > > ** ** > > On Mon, Jan 28, 2013 at 12:03 PM, Manjunath Ningappa Wari sm5wari^^^ > gmail.com wrote:**** > > > Sent to CCL by: "Manjunath Ningappa Wari" [sm5wari^^gmail.com] > I am calculating dipole moment in ground state for coumarine molecules > using > g03 program. It is taking very long time to calculate, so plz suggest me > how to > run faster the g03 program. > > Thanking you > Manjunath Wari > Dept of Physics > Karnatk University > Dharwad. > > e-mail: sm5wari_._gmail.com
> > E-mail to subscribers: CHEMISTRY() ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST() ccl.net or use>
> **** > > ** ** > This Email and any files transmitted with it are confidential and intended > solely for the use of the individual or the entity to whom it is addressed. > If you have received this Email by error, please notify the sender and > delete the material from any storage device. Borealis extends no warranties > and makes no representations as to the accuracy or completeness of the > information provided. It is the customer's responsibility to inspect and > test our products and technical advice in order to satisfy itself as to the > suitability of the products and technical advice for the customer's > particular purpose. --20cf3079b90475326704d4793694 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi Manjunath Wari,

I'll suggest that you to use all = the processors present in your CPU (eg. for quadcore system you can use %np= rocshared=3D4 as the first line of your input). And if you are running para= llel then use lindaworkers to call several (available) nodes for your job. = It will surely increase the speed of your calculations. %nprocshared keywor= d can be used for both serial and parallel jobs.

Hope it will help.

With best r= egards,
Mehboob

On Tue, Jan 29,= 2013 at 7:44 PM, Gkourmpis, Thomas Thomas.Gkourmpis,borealisgroup.com <owner-chemistry() ccl.net>= ; wrote:

James what you are asking is impossible to answer as it dep= ends on a number of parameters like the type of computer you use, the size = of your system and the level of accuracy (theory and/or basis set) you want= your results to have.

=A0

Traditionally for the same system and basis set = HF is faster than DFT and DFT is faster than CCSD (the later one coincident= ally is an expensive method)

=A0

I am sorry I cannot provide a more comprehensive= answer but in reality you are constrained by the parameters I have outline= d above.

=A0

Regardless I hope this helps

Thomas

=A0<= /p>

Thomas = Gkourmpis
Researcher - Innovation & Technology

Borealis A= B | SE-444 86 Stenungsund | Sweden
Tel. +46 303 205 576 | Mob= ile +46 766 378 106 | Fax +46 303 866 49 =
www.borealisgro= up.com | 556078-6633 |= Swedish Companies Registration Office

thomas.gkourmpis]-[boreali= sgroup.com

__________= _________________________
Borealis - Shaping the Fut= ure with Plastics <= span style=3D"font-size:11.0pt;font-family:"Calibri","sans-s= erif";color:#1f497d">

=A0<= /p>

=A0

=A0<= /p>

From: owner-chemistry+thomas.gkourmpis=3D=3Dborealisgroup.com]-[ccl.net [mailto:owner-chemistry+thomas.g= kourmpis=3D=3Dbo= realisgroup.com]-[ccl.net<= /a>] On Behalf Of J D Whitfield jdwhitfield * gmail.com
Sent: Monday, January 28, 2013 8:30 PM
To: Gkourmpis, Thom= as
Subject: CCL:G: Facing difficulty in running g03 peogramm

=A0

What method are you using (e.g. HF, DFT, CCSD, etc)?= =A0This can make a big difference in the run-time. Also what qualifies as = a "very long time"?=A0

=A0

James

<= p class=3D"MsoNormal">

--


Dr. J. D. Whitfield=

VCQ Postdoctoral Fellow

Vienna Center for Quantum Science and Technolog= y

=A0

=A0

=A0

=A0

On Mon, Jan 28, 2013 at 12:03 PM, Manjunath Ningappa Wari sm5wari^^^<= a href=3D"http://gmail.com" target=3D"_blank">gmail.com <owner-chemistry() ccl= .net> wrote:


Sent to CCL by: &= quot;Manjunath Ningappa Wari" [sm5wari^^gmail.com]
I am calculating dipole moment in ground= state for coumarine molecules using
g03 program. It is taking very long time to calculate, so plz suggest me ho= w to
run faster the g03 program.

Thanking you
Manjunath WariDept of Physics
Karnatk University
Dharwad.

e-mail: sm5wari_= ._gmail.com



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--20cf3079b90475326704d4793694--