From owner-chemistry@ccl.net Fri Nov 8 03:19:01 2013 From: "Olasunkanmi Lukman Olawale walecomuk++yahoo.co.uk" To: CCL Subject: CCL: NBO calculation Message-Id: <-49317-131108031646-8621-0suc63RftYd/zU2oPr6aLQ%x%server.ccl.net> X-Original-From: Olasunkanmi Lukman Olawale Content-Type: multipart/alternative; boundary="2017425371-1385773980-1383898598=:34779" Date: Fri, 8 Nov 2013 08:16:38 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Olasunkanmi Lukman Olawale [walecomuk:-:yahoo.co.uk] --2017425371-1385773980-1383898598=:34779 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Dr. Partha,=0AI am not familiar with your software but I think if you'= re convinced with your results there is a theory that must come to mind. If= it is possible to distinguish the e-occupancy for bonding and antibonding = orbitals in your results then the problem should be solved. A decrease in b= ond length (an increase in bond strength) is a possibility if electrons are= removed from antibonding orbitals.=0ABest Regards.=0A=0A=0A=C2=A0=0AOlasun= kanmi Lukman Olawale=0A=0A________________________________=0ACurrent Addres= s:=0ADepartment of Chemistry,=0AObafemi Awolowo University,=0AIle-Ife, Osun= State.=0ANigeria.=0A=0A+234-0-80-52401564 Or +234-0-80-67161091=0A________= ________________________=0A =0A=0A=0A=0AOn Thursday, 7 November 2013, 21:31= , JP DJUKIC djukic~!~unistra.fr wrote:=0A =0ADear= Partha;=0A=0AWiberg bond index determination is possible within GENNBO, it= is a=0A basic calculation that is generally performed in the default= =0A setting.=0A=0AYou should read the NBO manual carefully.=0A=0AWhat = kind of C atom is bonded to your N atom ?=0A=0ARegards,=0A=0AJP=0ALe 07/11/= 2013 17:49, partha kundu partha1kundu . gmail.com a=0A =C3=A9crit=C2= =A0:=0A=0ADear Dr. Olawale,=0A>=0AThanks for your response. Actually I did = some mistake in assigning the overall charge of the molecule. Now=C2=A0 aft= er adding proper charge the N-H problem has been solved. But I still have p= roblem with C-N bond where electron occupancy is decreased, but the bond di= stance also has decreased. So according to you the electron occupancy alone= cannot decide the distance of bond and needs to calculate bond order? Actu= ally I=C2=A0 have G09 B.01 version which cannot compute bond order. Is ther= e any other way to tackle this problem?=0A>=0AThanks and regards.=0A>=0A>= =0A>=0A>Partha.=0A>=0A>=0A>=0A>On Thu, Nov 7, 2013 at 5:54 PM, Olasunkanmi = Lukman Olawale walecomuk%%yahoo.co.uk wrote:=0A>= =0A>Hi Partha,=0A>>Metal complexation at a group close to N - H in your mol= ecule may lead to an increase in N-H bond length, this is not something une= xpected. But an increase in electron-occupancy at N-H is sort of contrary. = Perhaps you may want to check bond orders of N-H bond before and after comp= lexation. This should give you a better idea of what happened.=0A>>Best reg= ards.=0A>>=0A>>=0A>>=0A>>=C2=A0=0A>>Olasunkanmi Lukman Olawale=0A>>=0A>>___= _____________________________=0A>>Current Address:=0A>>Department of Chemis= try,=0A>>Obafemi Awolowo University,=0A>>Ile-Ife, Osun State.=0A>>Nigeria.= =0A>>=0A>>+234-0-80-52401564 Or +234-0-80-67161091=0A>>>>__________________= ______________=0A>> =0A>>=0A>>=0A>>=0A>>On Wednesday, 6 November 2013, 17:2= 9, Jean-Pierre DJUKIC djukic:-:unistra.fr wrote= :=0A>> =0A>>=0A>>Sent to CCL by: Jean-Pierre DJUKIC [djukic-x-unistra.fr]= =0A>>Dear Partha,=0A>>=0A>>What is your functional that served to=0A = optimize your geometry ? are you =0A>>comparing a range = of cmpds modeled with the same functional/basis set ?=0A>>=0A>>How does the= N-H bond relate to the metal ? remote interaction ?=0A>>=0A>>have you chec= ked the natural charge variation of your ligand upon =0A>>"metalation"?=0A>= >=0A>>You ask too many questions and give few details, it is difficult to a= nswer.=0A>>=0A>>Best regards,=0A>>=0A>>JP=0A>>=0A>>Le 06/11/2013 10:45, par= tha kundu partha1kundu_-_gmail.com a =C3=A9crit :=0A>>> Dear All,=0A>>> I h= ave done NBO calculation of some=0A molecule. It i= s showing the e-=0A>>> occupancy of N-H bond to increase after some metal b= inding at some other=0A>>> group close to it. However the bond length of N-= H has seen to increase=0A>>> which is counterintuitive. Similar trend I fou= nd for C-N bonds too.How=0A>>> can I explain this? What are the other thing= s I need to look for?=0A>>> Thanks in advance.=0A>>>=0A>>> Partha=0A>>=0A>>= -- =0A>>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= =0A>>Dr Jean-Pierre DJUKIC (=C4=90uki=C4=87)=0A>>(DR CNRS)=0A>>Adresse post= ale:=0A>>Institut de Chimie de Strasbourg=0A>>UMR 7177 CNRS / Universit=C3= =A9 de Strasbourg=0A>>4, rue Blaise Pascal=0A>>67000 Strasbourg Cedex.=0A>>= =0A>>me joindre: Institut Le bel, aile nord, 9=C3=A8me=0A = =C3=A9tage, pi=C3=A8ce 942b, tel: +33 =0A>>(0)368851523=0A>>=0A>>++= ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++=0A>>Consei= ller scientifique de l'Universit=C3=A9 de=0A Stras= bourg , secteur 2=0A>>=0A>>http://www.researcherid.com/rid/E-1262-2013=0A>>= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0A>>a.k.a. F4HCV=0A>>=0A>>= =0A>>=0A>>E-mail to subscribers: CHEMISTRY#%#ccl.net or use:=0A>>=C2=A0 =C2= =A0 =C2=A0=0A>>=0A>>E-mail = to administrators: CHEMISTRY-REQUEST#%#ccl.net or use=0A>>=C2=A0 =C2=A0 =C2= =A0=0A>>=C2=A0 =C2=A0 =C2= =A0=0A>>=0A>>Before posting, c= heck wait time at: http://www.ccl.net=0A>>=0A>>Job: http://www.ccl.net/jobs= =0A>>Conferences: http://server.ccl.net/chemistry/announcements/conference= s/=0A>>=0A>>Search Messages: http://www.ccl.net/chemistry/searchccl/index.s= html=0A>>=0A>>=C2=A0 =C2=A0 =C2=A0=0A>>=0A>==0A>>=0A>>=0A>>= =0A>>=0A>>=0A>>=0A> --2017425371-1385773980-1383898598=:34779 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear Dr. Partha,
I am not familiar with your software but = I think if you're convinced with your results there is a theory that must c= ome to mind. If it is possible to distinguish the e-occupancy for bonding a= nd antibonding orbitals in your results then the problem should be solved. = A decrease in bond length (an increase in bond strength) is a possibility i= f electrons are removed from antibonding orbitals.
Best Regards.

 
Olasunkanmi Lukman Olawale
Current Ad= dress:
Dep= artment of Chemistry,
Obafemi Awolowo University,
Ile= -Ife, Osun State.
Nigeria.
+<= /span>234-0-80-52401564 Or +234-0-80-67161091


On Thursday, 7 November 2013, 21:31, JP DJUKIC djukic~!~uni= stra.fr <owner-chemistry*ccl.net> wrote:
=0A =0A =0A =0A =0A
Dear Partha;
=0A =
=0A Wiberg bond index determination is possible within GENNBO, i= t is a=0A basic calculation that is generally performed in the default= =0A setting.
=0A
=0A You should read the NBO manual c= arefully.
=0A
=0A What kind of C atom is bonded to your N = atom ?
=0A
=0A Regards,
=0A
=0A JP
=0A= Le 07/11/2013 17:49, partha kundu partha1kundu . gmail.com a=0A = =C3=A9crit :
=0A
=0A
=0A =
=0A
=0A
Dear Dr. Olawale,
=0A
=0A Thank= s for your response. Actually I did some mistake in=0A assigning t= he overall charge of the molecule. Now  after=0A adding prope= r charge the N-H problem has been solved. But I=0A still have prob= lem with C-N bond where electron occupancy is=0A decreased, but th= e bond distance also has decreased. So=0A according to you the ele= ctron occupancy alone cannot decide=0A the distance of bond and ne= eds to calculate bond order?=0A Actually I  have G09 B.01 ver= sion which cannot compute bond=0A order. Is there any other way to= tackle this problem?
=0A
=0A Thanks and regards.=0A
=0A
=0A
=0A

=0A
Partha.
=0A =
=0A
=0A
=0A
On Thu, Nov 7, 2013 at 5:54 PM,=0A Olasunk= anmi Lukman Olawale walecomuk%%yahoo.co.uk=0A &l= t;owner-chemistry##ccl.net<= /a>>=0A wrote:
=0A
=0A
=0A
Hi=0A Partha,
=0A = Metal complexation=0A = at a group close to N - H in your molecule may lead to=0A = an increase in N-H bond length, this is not something=0A = unexpected. But an increase in electron-occupancy at=0A = N-H is sort of contrary. Perhaps you may want to check=0A = bond orders of N-H bond before and after complexation.=0A This should give you = a better idea of what happened.
=0A Best regards.
= =0A

=0A
=0A=
 
=0A
Ola= sunkanmi=0A Lukman Olawale
=0A =
=0A
Current Address:
=0A = Department= =0A of Chemistry,
=0A Obafemi=0A Awolowo University,<= br style=3D"color:rgb(0,0,191);font-weight:bold;">=0A Ile-Ife,=0A = Osun State.
= =0A N= igeria.
=0A =
+234-0-80-52401564=0A = Or +234-0-80-67161091
=0A
=0A

=0A =
=0A
=0A
=0A =
On=0A = Wednesday, 6 November 2013, 17:29,=0A = Jean-Pierre DJUKIC djukic:-:= unistra.fr=0A = <owner-chemistry#%#ccl.net>=0A wrot= e:
=0A
=0A =

=0A Sent to CCL by: Jean-Pierre DJUKIC [= = djukic-x-unistra.fr]
=0A Dear P= artha,
=0A
=0A Wha= t is your functional that served to=0A optimize yo= ur geometry ? are=0A = you
=0A comparing=0A a range of cmpds=0A modeled with= the same functional/basis set ?
=0A
=0A = How does the N-H bond relate to the metal ? remote=0A interact= ion ?
=0A
=0A have=0A you ch= ecked the natural charge variation of=0A your ligand=0A upon=
=0A "metalat= ion"?
=0A
=0A = You ask too many questions and give few= =0A details, it is difficult to answer.=0A
=0A Best regard= s,
=0A
=0A JP
= =0A
=0A Le 06/11/2013= 10:45, partha=0A = kundu=0A = partha1kundu_-_gmail.com=0A a =C3= =A9crit :
=0A > Dear All,
=0A = > I have done NBO calculation of some=0A = molecule. It is showing the e-
=0A >= occupancy=0A = of N-H bond to increase after some metal=0A bi= nding at some other
=0A > group=0A close=0A to it. However the b= ond length of N-H has seen=0A to increase
=0A = > which= =0A is counterintuitive. Similar trend I found for=0A C-N bo= nds too.How
=0A = > can=0A = I explain this? What are the other things I=0A = need to look for?
=0A > Thanks in ad= vance.
=0A >
=0A = > Partha
=0A
=0A = --
=0A++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= ++++
=0A Dr Jean-Pierre DJUKIC (=C4=90uki=C4=87= )
=0A (DR CNRS)
=0A = Adresse=0A = postale:
=0A = Institut de Chimie de Strasbourg
=0A UM= R 7177 CNRS / Universit=C3=A9 de Strasbourg
=0A = 4, rue Blaise Pascal
=0A 67000 Strasbourg Cede= x.
=0A
=0A me join= dre: Institut Le bel, aile nord, 9=C3=A8me=0A =C3= =A9tage, pi=C3=A8ce 942b, tel: +33
=0A (0)3688= 51523
=0A
=0A++++++++++++++++++++++++++++++= ++++++++++++++++++++++++++++++++++++
=0A Consei= ller scientifique de l'Universit=C3=A9 de=0A Stras= bourg , secteur 2
=0A
=0A = http://www.researcherid.com/rid/E-1262-2013
= =0A=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
=0A = a.k.a.=0A = F4HCV
=0A
=0A =
=0A
=0A = E-mail to subscribers: CHEMI= STRY#%#ccl.net or=0A use:
=0A =       http://www.ccl.net= /cgi-bin/ccl/send_ccl_message
=0A
=0A= E-mail to administrators: CHEMISTRY-REQUEST#%#ccl.net=0A= or use
=0A  =     http://www.ccl.net/cgi-bin/ccl/send_ccl_= message
=0A       http://www.ccl.net/chemistry/sub_unsub.shtml
=0A =
=0A Before posting, check= wait time at: http://www.ccl.net
=0A
=0A = Job: http://www.ccl.net/jobs
=0A = Conferences: http://server.ccl.= net/chemistry/announcements/conferences/
=0A =
=0A Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=0A =
      http://www.ccl.net/spammers.= txt
=0A
=0A = RTFI: http://www.ccl.net/chemistry/aboutccl/i= nstructions/
=0A
=0A =
=0A
=0A =
=0A
=0A
=0A
=0A
=0A <= /u>
=0A
=0A =
=0A
=0A
= =0A
=0A
=0A =
=0A
=0A
=0A=0A
=

--2017425371-1385773980-1383898598=:34779-- From owner-chemistry@ccl.net Fri Nov 8 05:42:01 2013 From: "Dr. Vitaly Chaban vvchaban _ gmail.com" To: CCL Subject: CCL:G: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09 Message-Id: <-49318-131108053959-25406-Qi9LyZYiMyWKxDy1JdWCNg{=}server.ccl.net> X-Original-From: "Dr. Vitaly Chaban" Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 8 Nov 2013 11:39:13 +0100 MIME-Version: 1.0 Sent to CCL by: "Dr. Vitaly Chaban" [vvchaban[]gmail.com] I do not know the answer to the original question -- why PBE with augmented basis set does not converge for antracene -- but I noticed a few times before that aromatic structures in Gaussian converge much better using hybrid functionals as compared to pure functionals. That might be relevant to understand what actually happens with SCF. good luck, Vitaly Dr. Vitaly V. Chaban On Thu, Nov 7, 2013 at 4:23 PM, Douglas B. Staple dstaple..dal.ca wrote: > > Sent to CCL by: "Douglas B. Staple" [dstaple- -dal.ca] > I received several good suggestions from various people: > 1) S. Lehtola suggested deleting the diffuse functions from the hydrogens. > 2) S. Lehtola also suggested SCF=XQC, and trying Jensen's basis sets. > 3) K. Peterson suggested removing the diffuse s function for each atom. > 4) H. A. J. Vazquez suggested SCF(NoVarAcc,NoIncFock,TIGHT) > 5) V. Chaban suggested decreasing SCF requirements, e.g. SCF=Conver=7 > > I should say right away that the calculation converged fine with > SCF(NoVarAcc,NoIncFock,Tight). To me, this is a bit of black magic. From > reading the Gaussian 09 manual, I thought that NoIncFock and Tight were the > defaults, but deleting them causes convergence to fail. So I'm not sure yet > which of these keywords are necessary for convergence or why. Nevertheless, > thank you very much for getting my calculation to converge! > > Reducing the number of diffuse functions as suggested by S. Lehtola and K. > Peterson seems like a very logical and good idea. Unfortunately the version > of Gaussian 09 I have (Revision C.01) doesn't have the calendar basis > functions, and I honestly don't know how to reduce the number of diffuse > functions in AUG-cc-pVDZ any other way. I'm looking into getting access to > g09 Rev. D, which has the calendar basis sets. > > The job with SCF=XQC failed to converge; the error message was: > Linear equations converged to 1.646D-10 1.646D-09 after 31 iterations. > Density matrix breaks symmetry, PCut= 1.47D-04 > Rerun with SCF=IntRep. > I didn't try rerunning with SCF(XQC,IntRep), because I'd previously tried > the QC-version of that to no avail. > > The job with SCF=Conver=7 failed to converge; the error message was > "Convergence failure -- run terminated." as before. > > Thank you all very much for your help! > > Doug Staple > dstaple . dal.cahttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > From owner-chemistry@ccl.net Fri Nov 8 07:21:00 2013 From: "Renier Dreyer renier.dreyer]-[crunchyard.com" To: CCL Subject: CCL:G: NWCHEM now available on CrunchYard Message-Id: <-49319-131108071840-31137-XGX7CyeWdLPlWMg3nieQsA---server.ccl.net> X-Original-From: "Renier Dreyer" Date: Fri, 8 Nov 2013 07:18:39 -0500 Sent to CCL by: "Renier Dreyer" [renier.dreyer-x-crunchyard.com] The online simulation platform, CrunchYard, has now made NWCHEM available to users. NWCHEM provides high performance computational chemistry tools in terms of parallel processing for SuperComputers and the variety of problems that can be solved. NWCHEM software can handle Biomolecules, nanostructures, and solid-state From quantum to classical, and all combinations Ground and excited-states Gaussian basis functions or plane-waves Scaling from one to thousands of processors Properties and relativistic effects Start using NWCHEM resource efficiently right away! Simply register at www.crunchyard.com or contact Dr Renier Dreyer at +27 (0)11 717 6379. From owner-chemistry@ccl.net Fri Nov 8 07:55:00 2013 From: "Susi Lehtola susi.lehtola\a/alumni.helsinki.fi" To: CCL Subject: CCL: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09 Message-Id: <-49320-131108074725-11850-CEZwxBBwQslan8Br+MYnQA]-[server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Fri, 8 Nov 2013 14:47:17 +0200 Mime-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola,+,alumni.helsinki.fi] On Thu, 7 Nov 2013 20:16:14 +0200 "Susi Lehtola susi.lehtola(_)alumni.helsinki.fi" wrote: > Also, it occurred to me that you are not using density fitting (a.k.a. > RI-J). If you use pure DFT functionals (e.g. PBEPBE and BP86), enabling > density fitting usually speeds up the calculation quite a bit. Also, > AFAIK incremental formation is not usually performed in RI-J, since the > integrals are much faster to compute anyway, so you might not need the > NoIncFock keyword. To do RI-J just change > #P PBEPBE/aug-cc-pVDZ > to > #P PBEPBE/aug-cc-pVDZ/Auto > which will use an automatically generated fitting basis set. This indeed does converge the anthracene run without any problems, while the conventional calculation (without RI-J) requires SCF=NoIncFock to converge. Interestingly, the RI-J calculation takes 19 cycles to converges whereas the conventional calculation converges in 13 cycles. But the RI-J run is still 3 times faster - and this was for aug-cc-pVDZ, for bigger basis sets it'll be even faster in comparison. -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Research Associate susi.lehtola^^alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola^^alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto --------------------------------------------------------------- From owner-chemistry@ccl.net Fri Nov 8 08:30:01 2013 From: "gurpreetkaur-x-iisermohali.ac.in" To: CCL Subject: CCL:G: problem while running job Message-Id: <-49321-131108042951-29987-GquqI7/oWw6SJulhkwRSVg{}server.ccl.net> X-Original-From: gurpreetkaur . iisermohali.ac.in Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Fri, 8 Nov 2013 14:59:36 +0530 MIME-Version: 1.0 Sent to CCL by: gurpreetkaur^^iisermohali.ac.in Dear Dave Close, Thanks for your reply. I have done same type of calculations on a similar system, but have never got this kind of error. I am using Gaussian09 on windows on a computer with 16GB RAM, 500GB hard disk and i5 processor. > > Sent to CCL by: "Close, David M." [CLOSED*mail.etsu.edu] > Gurpreet: > What this message is telling you is that the MP2 calculations take an > enormous amount of temporary disk space during the calculations. You > can see in the error message that you have exceeded this limit. > You do not say what program you are using, or what type of computer you > are using. This problem has been discussed on the CCL list. The > solution depends on the software and the hardware. > Regards, Dave Close. > > -----Original Message----- >> From: owner-chemistry+closed==etsu.edu:-:ccl.net >> [mailto:owner-chemistry+closed==etsu.edu:-:ccl.net] On Behalf Of >> Gurpreet Kaur gurpreetkaur],[iisermohali.ac.in > Sent: Tuesday, November 05, 2013 6:43 AM > To: Close, David M. > Subject: CCL: problem while running job > > > Sent to CCL by: "Gurpreet Kaur" [gurpreetkaur-.-iisermohali.ac.in] > Disk-based method using OVN memory for 8 occupieds at a time. > Estimated scratch disk usage= 1778589824 words. > Actual scratch disk usage= 1651100800 words. > JobTyp=1 Pass 1: I= 1 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=F. > BNAloc error: IScrX=19998 has length= 992742400 needs 993564672. > LAS= 658358400 NZItms= 658358400 IntFul= -1 > NCl= 6 LBuc= 1048064 NBucs= 942 > NDBuc= 698708 LASCl= 658358400 NPass= 1 > LW1= 115941800 LW2= 132756630 > Error termination via Lnk1e in C:\G09W\l906.exe at Tue Nov 05 16:12:52 > 2013. > > This message is appearing when I am trying to calculate single point > energy, My input file is > %nprocshared=4 > %mem=1GB > # mp2/6-31+g(d) geom=connectivity counterpoise=2 > output=wfnhttp://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 Fri Nov 8 18:43:00 2013 From: "Jim Kress ccl_nospam : kressworks.com" To: CCL Subject: CCL:G: problem while running job Message-Id: <-49322-131108131414-5016-1uz/jOJurGVF/2q5chEdgQ[a]server.ccl.net> X-Original-From: "Jim Kress" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 8 Nov 2013 13:13:59 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam:_:kressworks.com] Did you try: http://www.gaussian.com/g_tech/1.htm ? Jim -----Original Message----- > From: owner-chemistry+ccl_nospam==kressworks.com-*-ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com-*-ccl.net] On Behalf Of gurpreetkaur-x-iisermohali.ac.in Sent: Friday, November 08, 2013 4:30 AM To: Kress, Jim Subject: CCL:G: problem while running job Sent to CCL by: gurpreetkaur^^iisermohali.ac.in Dear Dave Close, Thanks for your reply. I have done same type of calculations on a similar system, but have never got this kind of error. I am using Gaussian09 on windows on a computer with 16GB RAM, 500GB hard disk and i5 processor. > > Sent to CCL by: "Close, David M." [CLOSED*mail.etsu.edu] > Gurpreet: > What this message is telling you is that the MP2 calculations take > an enormous amount of temporary disk space during the calculations. > You can see in the error message that you have exceeded this limit. > You do not say what program you are using, or what type of computer > you are using. This problem has been discussed on the CCL list. The > solution depends on the software and the hardware. > Regards, Dave Close. > > -----Original Message----- >> From: owner-chemistry+closed==etsu.edu:-:ccl.net >> [mailto:owner-chemistry+closed==etsu.edu:-:ccl.net] On Behalf Of >> Gurpreet Kaur gurpreetkaur],[iisermohali.ac.in > Sent: Tuesday, November 05, 2013 6:43 AM > To: Close, David M. > Subject: CCL: problem while running job > > > Sent to CCL by: "Gurpreet Kaur" [gurpreetkaur-.-iisermohali.ac.in] > Disk-based method using OVN memory for 8 occupieds at a time. > Estimated scratch disk usage= 1778589824 words. > Actual scratch disk usage= 1651100800 words. > JobTyp=1 Pass 1: I= 1 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=F. > BNAloc error: IScrX=19998 has length= 992742400 needs 993564672. > LAS= 658358400 NZItms= 658358400 IntFul= -1 > NCl= 6 LBuc= 1048064 NBucs= 942 > NDBuc= 698708 LASCl= 658358400 NPass= 1 > LW1= 115941800 LW2= 132756630 > Error termination via Lnk1e in C:\G09W\l906.exe at Tue Nov 05 > 16:12:52 2013. > > This message is appearing when I am trying to calculate single point > energy, My input file is > %nprocshared=4 > %mem=1GB > # mp2/6-31+g(d) geom=connectivity counterpoise=2 > output=wfnhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.cc > l.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt