From owner-chemistry@ccl.net Sat Oct 15 10:15:01 2011 From: "Tanja van Mourik tanja.vanmourik{:}st-andrews.ac.uk" To: CCL Subject: CCL:G: opt=Z-matrix convergence problems in Gaussian Message-Id: <-45643-111014133126-19871-ndv3qeih0h67/N+8t+b8AA(0)server.ccl.net> X-Original-From: Tanja van Mourik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 14 Oct 2011 18:32:18 +0100 MIME-Version: 1.0 Sent to CCL by: Tanja van Mourik [tanja.vanmourik]=[st-andrews.ac.uk] Hi All, We are trying to optimise a cluster consisting of ~50 molecules with M06-L with Gaussian 09. We are using Opt=Z-matrix, as optimisation in redundant internal coordinates does not work ("Error in internal coordinate system"). With Opt=Z-matrix, the energy appears to converge nicely up to 100 cycles, but after that the energy starts to oscillate wildly. This happens always after 100 cycles. Does anyone know why this is, and how to solve this problem? Currently we restrict MaxCycle to 100, and restart the calculation repeatedly (it needs many hundreds of optimisation cycles to converge, particularly with Opt=Z-matrix), but I am hoping for a better solution. Any ideas? Best wishes, Tanja -- ================================================================ Tanja van Mourik Senior Lecturer in Chemistry School of Chemistry, University of St. Andrews North Haugh, St. Andrews, Fife KY16 9ST, Scotland (UK) email: tanja.vanmourik%%st-andrews.ac.uk web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm The University of St Andrews is a charity registered in Scotland: No SC013532 ================================================================ From owner-chemistry@ccl.net Sat Oct 15 11:45:00 2011 From: "Sten Nilsson Lill stenil()chalmers.se" To: CCL Subject: CCL:G: opt=Z-matrix convergence problems in Gaussian Message-Id: <-45644-111015114337-23955-NGkaV8+5MfI7E8vUAqOFZg _ server.ccl.net> X-Original-From: Sten Nilsson Lill Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sat, 15 Oct 2011 17:43:28 +0200 MIME-Version: 1.0 Sent to CCL by: Sten Nilsson Lill [stenil||chalmers.se] Hi Tanja, I'd suggest testing scf=novaracc or scf=noincfock, or possibly a combination of them. I've found these options useful when the energy is oscillating between two values. You'll find more on the details in the G09 manual. Hope that helps! /Sten Ph.D. Sten Nilsson Lill Dep. of Chemistry University of Gothenburg SE-412 96 Gothenburg, Sweden e-mail: stenil]^[chem.gu.se Phone: +46-31 786 9103 Fax: +46-31-772 3840 ________________________________________ > From: owner-chemistry+stenil==chem.gu.se]^[ccl.net [owner-chemistry+stenil==chem.gu.se]^[ccl.net] On Behalf Of Tanja van Mourik tanja.vanmourik{:}st-andrews.ac.uk [owner-chemistry]^[ccl.net] Sent: Friday, October 14, 2011 7:32 PM To: Nilsson Lill, Sten Subject: CCL:G: opt=Z-matrix convergence problems in Gaussian Sent to CCL by: Tanja van Mourik [tanja.vanmourik]=[st-andrews.ac.uk] Hi All, We are trying to optimise a cluster consisting of ~50 molecules with M06-L with Gaussian 09. We are using Opt=Z-matrix, as optimisation in redundant internal coordinates does not work ("Error in internal coordinate system"). With Opt=Z-matrix, the energy appears to converge nicely up to 100 cycles, but after that the energy starts to oscillate wildly. This happens always after 100 cycles. Does anyone know why this is, and how to solve this problem? Currently we restrict MaxCycle to 100, and restart the calculation repeatedly (it needs many hundreds of optimisation cycles to converge, particularly with Opt=Z-matrix), but I am hoping for a better solution. Any ideas? Best wishes, Tanja -- ================================================================ Tanja van Mourik Senior Lecturer in Chemistry School of Chemistry, University of St. Andrews North Haugh, St. Andrews, Fife KY16 9ST, Scotland (UK) email: tanja.vanmourik.]^[.st-andrews.ac.uk web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm The University of St Andrews is a charity registered in Scotland: No SC013532 ================================================================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 Oct 15 12:43:01 2011 From: "Jean Jules FIFEN julesfifen_._gmail.com" To: CCL Subject: CCL:G: ERROR 502 IN GO03 Message-Id: <-45645-111015121212-31859-OrvLLQS/lI8RGDw/I2r21w-x-server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 15 Oct 2011 17:11:47 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen|gmail.com] Increase the allowed memory would help. If not, send us your input file. On 10/10/2011, ZOHREH TAHERI VENUS_Z354 . YAHOO.COM wrote: > > Sent to CCL by: "ZOHREH TAHERI" [VENUS_Z354 . YAHOO.COM] > > Dear CCL subscribers, > I have to calculate "the energy" with gaussian 03 of domoic acid in water > as solvent with PCM model: please which commandes are used in the end of > the > input file to heve a normal termination of file. > I found the error 502 at the end of my out file as follow.Please help me > > ----- > One-electron integrals computed using PRISM. > NBasis= 349 RedAO= T NBF= 349 > NBsUse= 349 1.00D-06 NBFU= 349 > Harris functional with IExCor= 402 diagonalized for initial guess. > ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn= 1 > AccDes= 1.00D-06 > HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 > ScaDFX= 1.000000 1.000000 1.000000 1.000000 > Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. > Requested convergence on MAX density matrix=1.00D-06. > Requested convergence on energy=1.00D-06. > No special actions if energy rises. > PCMQM-DMIVC allocation failure: iend,mxcore= 11112228 5649905 > Error termination via Lnk1e in C:\G03W\l502.exe at Sat Oct 01 21:05:04 > 2011. > Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. > File lengths (MBytes): RWF= 3 > 2 6 Int= 0 D2E= 0 Chk= 35 Scr= 1> > > -- Jules. From owner-chemistry@ccl.net Sat Oct 15 15:00:00 2011 From: "Bradley Welch bwelch5.:.slu.edu" To: CCL Subject: CCL:G: opt=Z-matrix convergence problems in Gaussian Message-Id: <-45646-111015145911-16870-f4LV2Dbs3gGyu38QZflnmg,,server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=000e0cd483fc97b94504af5af780 Date: Sat, 15 Oct 2011 13:59:02 -0500 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5^^slu.edu] --000e0cd483fc97b94504af5af780 Content-Type: text/plain; charset=ISO-8859-1 Have you tried scf=qc? On Fri, Oct 14, 2011 at 12:32 PM, Tanja van Mourik tanja.vanmourik{:} st-andrews.ac.uk wrote: > > Sent to CCL by: Tanja van Mourik [tanja.vanmourik]=[st-andrews.**ac.uk > ] > Hi All, > > We are trying to optimise a cluster consisting of ~50 molecules with M06-L > with Gaussian 09. We are using Opt=Z-matrix, as optimisation in redundant > internal coordinates does not work ("Error in internal coordinate system"). > With Opt=Z-matrix, the energy appears to converge nicely up to 100 cycles, > but after that the energy starts to oscillate wildly. This happens always > after 100 cycles. Does anyone know why this is, and how to solve this > problem? Currently we restrict MaxCycle to 100, and restart the calculation > repeatedly (it needs many hundreds of optimisation cycles to converge, > particularly with Opt=Z-matrix), but I am hoping for a better solution. Any > ideas? > > Best wishes, > > Tanja > -- > ==============================**==============================**==== > Tanja van Mourik > Senior Lecturer in Chemistry > School of Chemistry, University of St. Andrews > North Haugh, St. Andrews, Fife KY16 9ST, Scotland (UK) > > email: tanja.vanmourik. _ .st-andrews.**ac.uk > web: http://chemistry.st-and.ac.uk/**staffmember.php?id=tvm > > The University of St Andrews is a charity registered > in Scotland: No SC013532 > ==============================**==============================**====> http://www.ccl.net/cgi-bin/**ccl/send_ccl_message http://www.ccl.net/cgi-bin/**ccl/send_ccl_message chemistry/announcements/**conferences/ > > Search Messages: http://www.ccl.net/chemistry/**searchccl/index.shtml http://www.ccl.net/spammers.**txt > > RTFI: http://www.ccl.net/chemistry/**aboutccl/instructions/ > > > --000e0cd483fc97b94504af5af780 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Have you tried scf=3Dqc?


On Fri, Oct 14, 2011 at 12:32 PM, Tanja van Mourik tanja.vanmourik{:}<= a href=3D"http://st-andrews.ac.uk">st-andrews.ac.uk &= lt;owner-chemistry _ ccl.net&g= t; wrote:

Sent to CCL by: Tanja van Mourik [tanja.vanmourik]=3D[st-andrews.ac.uk]
Hi All,

We are trying to optimise a cluster consisting of ~50 molecules with M06-L = with Gaussian 09. We are using Opt=3DZ-matrix, as optimisation in redundant= internal coordinates does not work ("Error in internal coordinate sys= tem"). With Opt=3DZ-matrix, the energy appears to converge nicely up t= o 100 cycles, but after that the energy starts to oscillate wildly. This ha= ppens always after 100 cycles. Does anyone know why this is, and how to sol= ve this problem? Currently we restrict MaxCycle to 100, and restart the cal= culation repeatedly (it needs many hundreds of optimisation cycles to conve= rge, particularly with Opt=3DZ-matrix), but I am hoping for a better soluti= on. Any ideas?

Best wishes,

Tanja
--
=A0=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
=A0Tanja van Mourik
=A0Senior Lecturer in Chemistry
=A0School of Chemistry, University of St. Andrews
=A0North Haugh, St. Andrews, Fife KY16 9ST, Scotland (UK)

=A0email: tanja.vanmourik. _ .st-andrews.ac.uk
=A0web: =A0 http://chemistry.st-and.ac.uk/staffmember.php= ?id=3Dtvm

=A0The University of St Andrews is a charity registered
=A0in Scotland: No SC013532
=A0=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



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--000e0cd483fc97b94504af5af780-- From owner-chemistry@ccl.net Sat Oct 15 22:49:01 2011 From: "Thedore S. Dibble tsdibble]*[esf.edu" To: CCL Subject: CCL: Predicting the Electronic Spectrum of 1,3-butadiene Message-Id: <-45647-111015212331-32004-x+HMItjyOYl2w3JCUmPTjg * server.ccl.net> X-Original-From: "Thedore S. Dibble" Date: Sat, 15 Oct 2011 21:23:28 -0400 Sent to CCL by: "Thedore S. Dibble" [tsdibble]=[esf.edu] Gustavo, I believe the excited states of 1,3 butadiene may be a known challenge for theory. Once starting point is an old review article in Annual Reviews of Physical Chemistry, Vol. 31: 559-577 (1980). http://www.annualreviews.org/doi/abs/10.1146/annurev.pc.31.100180.003015 Good luck! Ted Theodore S. Dibble Chemistry Department SUNY-Environmental Science and Forestry 1 Forestry Drive Syracuse, NY 13210 (315) 470-6596 (315) 470-6856 (fax) http://www.esf.edu/chemistry/faculty/dibble.htm > > ----- ----- > > From: Gustavo L.C. Moura gustavo.moura%%ufpe.br > Sent: Monday, October 10, 2011 10:55 PM > To: Ga, Ol > Subject: CCL: Predicting the Electronic Spectrum of 1,3-butadiene > > > Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura!A!ufpe.br] > Dear CCL Readers, > As one step of a larger project, I have calculated the excitation energy for > the first singlet excited state of 1,3-butadiene using the SORCI technique > with the TZV(2D,2P)++ basis set. The result I got was 6.37eV (~195nm). In > the article M. Schreiber, M. R. Silva-Junior, S. P. a Sauer, and W. Thiel, > Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3., > The Journal of Chemical Physics, vol. 128, no. 13, p. 134110, Apr. 2008, it > is quoted that the best theoretical estimate from ab initio calculation for > this excitation is 6.18eV. Therefore, my calculated result is reasonably > close to the best theoretical estimate. However, the experimental gas phase > value for this transition is 217nm (~5.7eV), as can be seen from > > http://www.atmosphere.mpg.de/spektrum_image3.php?subkat=Dienes&kat=Alkenes%2Cdienes%2Bradicals&file=CH2%3DCHCH%3DCH2_218-333K_lin.JPG > > Therefore, both my result and the best ab initio estimate are not close to > the experimental result. In the article M. R. Silva-Junior, M. Schreiber, S. > P. a Sauer, and W. Thiel, Benchmarks for electronically excited states: > time-dependent density functional theory and density functional theory based > multireference configuration interaction., The Journal of Chemical Physics, > vol. 129, no. 10, p. 104103, Sep. 2008, it is quoted a value of 5.74eV from > B3LYP calculations for the first singlet excited state of 1,3-butadiene. > > Is the 1,3-butadiene a known problematic molecule for spectroscopy? How can > both my calculation and the best theoretical estimate be so far from > experiment? How can DFT results be so close to the experimental result? > So far, with the exception of the 1,3-butadiene molecule, all my SORCI > calculations are very close to the experimental ones. > Sincerely yours, > Gustavo L.C. Mourahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt >