From owner-chemistry {*at*} 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


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