From owner-chemistry@ccl.net Thu Jul 25 07:34:01 2013 From: "Prof Ponnadurai Ramasami ramchemi~!~intnet.mu" To: CCL Subject: CCL: Virtual Conference on Computational Chemistry-VCCC-2013 Message-Id: <-49017-130725055044-29601-0K2KH24n2W2wUfPBkvEb9A|server.ccl.net> X-Original-From: "Prof Ponnadurai Ramasami" Content-Language: en-us Content-Type: multipart/alternative; boundary="----=_NextPart_000_008B_01CE893D.EEF09E40" Date: Thu, 25 Jul 2013 13:50:33 +0400 MIME-Version: 1.0 Sent to CCL by: "Prof Ponnadurai Ramasami" [ramchemi++intnet.mu] This is a multi-part message in MIME format. ------=_NextPart_000_008B_01CE893D.EEF09E40 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Sir/Madam, We will have a Virtual Conference on Computational Chemistry from 1st to 31st August 2013. There will be 32 e-presentations with participants from 25 countries. There is a possibility for free registration and participation. Please visit the website for more details, http://sites.uom.ac.mu/vccc/. The proceedings of this virtual conference will be a special issue of the Journal of Computational Science. http://www.journals.elsevier.com/journal-of-computational-science/ Kind regards. Prof Ponnadurai Ramasami Chairman of VCCC-2013 ------=_NextPart_000_008B_01CE893D.EEF09E40 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Dear = Sir/Madam,

 

We will have a = Virtual Conference on Computational Chemistry from 1st to = 31st August 2013.

 

There will be 32 = e-presentations with participants from 25 countries.

 

There is a possibility for free registration and participation.

 

Please visit the = website for more details, http://sites.uom.ac.mu/vccc/.

 

The proceedings of this virtual conference = will be a special issue of the Journal of Computational Science.

http://www.journals.elsevier.com/journal-of-computational-science/=

 

Kind = regards.

Prof Ponnadurai = Ramasami

Chairman of = VCCC-2013

------=_NextPart_000_008B_01CE893D.EEF09E40-- From owner-chemistry@ccl.net Thu Jul 25 11:12:00 2013 From: "Francisco Nu ez Zarur nunez||inorg.chem.ethz.ch" To: CCL Subject: CCL:G: Bond contributions with NBO Message-Id: <-49018-130725103749-32750-luM187MdJinC4imBWAUZWA(-)server.ccl.net> X-Original-From: "Francisco Nu ez Zarur" Date: Thu, 25 Jul 2013 10:37:47 -0400 Sent to CCL by: "Francisco Nu ez Zarur" [nunez() inorg.chem.ethz.ch] Dear CCL followers, I would like to know how quantify the bonding and antibonding contributions between a metal atom and a ligand, using NBO. Im aware that NBO program provides second order perturbatives analysis for the donor-acceptor contributions, however, it has been difficult to me to interpret this from a Gaussian09 NBO output file. I would really appreciate any help on this regard. Thanks in Advance Francisco From owner-chemistry@ccl.net Thu Jul 25 18:18:00 2013 From: "Mariusz Radon mariusz.radon ~ gmail.com" To: CCL Subject: CCL: Single Point Calculation Not Converging Message-Id: <-49019-130725181321-20335-MJHR9TE2ze2CdY2EbeVBug_-_server.ccl.net> X-Original-From: Mariusz Radon Content-Type: multipart/alternative; boundary=001a11c32386076aa904e25d55af Date: Fri, 26 Jul 2013 00:13:13 +0200 MIME-Version: 1.0 Sent to CCL by: Mariusz Radon [mariusz.radon!^!gmail.com] --001a11c32386076aa904e25d55af Content-Type: text/plain; charset=UTF-8 Dear Bradley, Apart from other suggestions (in particular the Marcel's one), you may also try the "Fermi" option of SCF, possibly in combination with "VShift". I think your DZ basis is absolutely fine; it should not be a problem with the basis set. (And I agree that you should not even try QZ for this system if you have convergence problems for the DZ !) > From my experience it is sometimes easier to get SCF converged with a hydrid functional (e.g., B3LYP) than with a GGA one (like you BLYP). It may have something to do with larger HOMO-LUMO gaps for hybrid functionals. Once you hopefully get it converged with B3LYP, you may use the MOs as an initial guess for BLYP. Good luck! Mariusz On Wed, Jul 24, 2013 at 5:52 AM, Bradley Welch bwelch5:_:slu.edu < owner-chemistry-.-ccl.net> wrote: > > Sent to CCL by: "Bradley Welch" [bwelch5^slu.edu] > Dear All, > > I am attempting to do a single point calculation on the experimental > configuration of a dimer from the crystal structure. I first attempted to > use > a small basis set, and the pure functional BLYP. I used lanl2dz on the > Co,N, > H, C, and O, and 6-31G* on the Cl. This calculation failed. I then scaled > up > to QZVP since my first thought was those small basis sets were not flexible > enough for the problem. This calculation failed as well. I also ran it > without density fitting, but that seems to have not helped at all. Besides > using the QC algorithm in G09, what other options do I have available to > get > this to converge? Would some sort of building up scheme be the best > option? I > have no expectation any one will attempt to run this through your own > computers, but here is the geometry for reference, and the settings I used. > > #P BLYP/QZVP/QZVP scf=(conver=6) > > experimental geometry > > 0 1 > 27 5.002085847 5.527639519 3.769636231 > 17 2.775981352 5.742824793 3.450911304 > 17 5.546753961 3.315125693 3.901329243 > 7 5.924033679 6.059375512 2.056774986 > 7 7.367285171 7.017739534 0.538552372 > 7 5.329847859 6.600279690 5.476159302 > 7 5.628916118 8.190682272 6.981718950 > 8 7.992410500 6.757762124 4.087383042 > 8 7.220472773 9.928071865 0.016751237 > 8 5.882736218 10.116709493 4.825129579 > 8 7.549278914 9.813545786 9.131690524 > 6 5.540311097 5.774325339 0.711331232 > 6 4.473410144 4.979811059 0.381835999 > 1 3.859126438 4.546902992 1.015732800 > 6 4.246513234 4.796851429 -1.007364206 > 1 3.527710954 4.249846257 -1.320888541 > 6 5.129536800 5.327712653 -1.918643862 > 1 4.976995945 5.140184441 -2.876428185 > 6 6.212200256 6.141215741 -1.566836291 > 1 6.795373031 6.518924731 -2.189646747 > 6 6.379741752 6.271667542 -0.159858692 > 6 7.062037912 6.924128185 1.797355812 > 6 7.855453225 7.488696470 2.876591627 > 6 8.408420196 8.653596538 3.066796656 > 1 8.476585953 9.339403196 2.490968423 > 6 9.036221671 8.638557761 4.323484816 > 1 9.578333942 9.315788022 4.764173567 > 6 8.797552510 7.455617781 4.935914205 > 6 9.114843207 6.838967224 6.282960453 > 1 9.640525734 7.427288969 6.723441028 > 1 9.617140474 6.063666005 6.113289936 > 1 8.320796846 6.635830003 6.723346510 > 6 8.443256052 7.758533777 -0.099336545 > 1 8.878214897 7.254709403 -0.798582485 > 1 9.134483581 8.017438368 0.636198222 > 6 7.991736354 9.063272518 -0.716794079 > 6 8.123463108 9.526253294 -1.931202696 > 1 8.601822942 9.113404964 -2.673626264 > 6 7.463396364 10.840068634 -1.913221842 > 1 7.392018278 11.446942470 -2.698319207 > 6 7.006514398 10.984022095 -0.744299342 > 6 6.076473429 12.059683829 -0.186844583 > 1 5.940562627 12.790816725 -0.747644153 > 1 6.508438605 12.393163095 0.645607847 > 1 5.293794132 11.649869317 0.120246634 > 6 5.477736092 6.011069398 6.726417264 > 6 5.478849464 4.677047884 7.148806369 > 1 5.436191064 3.962625722 6.608309113 > 6 5.677829464 4.335773695 8.507904704 > 1 5.654313312 3.458777704 8.790046029 > 6 5.750707559 5.439454187 9.440596345 > 1 5.890759969 5.189993974 10.383390984 > 6 5.814237718 6.751734681 9.082420310 > 1 5.933671202 7.458874795 9.721758410 > 6 5.682694713 6.981782150 7.731808973 > 6 5.419022403 7.894567699 5.697568848 > 6 5.195478578 8.861443412 4.667418699 > 6 4.498452769 8.933642581 3.493283303 > 1 3.929991077 8.260361931 3.243455039 > 6 4.645736250 10.200269116 2.925951823 > 1 4.278773756 10.506328025 2.107154476 > 6 5.538905685 10.844249658 3.775817889 > 6 6.111700614 12.283006626 3.690195386 > 1 5.897147563 12.709706680 2.950172085 > 1 7.116130616 12.139044805 3.684531374 > 1 5.902181139 12.766313588 4.474706074 > 6 5.674480281 9.542153156 7.660702360 > 1 5.192471789 10.125687167 7.023651283 > 1 5.216127277 9.541459686 8.487633745 > 6 7.145210290 9.987642162 7.838999763 > 6 8.028668417 10.552104249 7.083290724 > 1 7.922985320 10.868278474 6.233110557 > 6 9.221774683 10.754249594 7.965688270 > 1 10.031752812 11.131834119 7.662147491 > 6 8.902972867 10.351545018 9.119819534 > 6 9.642903903 10.254134645 10.424869646 > 1 10.537195137 10.599571129 10.309738383 > 1 9.761768034 9.294885842 10.739370881 > 1 9.162129307 10.677801631 11.134509494 > 27 2.877414389 7.598002607 12.260829584 > 17 5.076996807 7.424383099 12.516765924 > 17 2.281502170 9.796256518 12.094466462 > 7 1.952797307 6.953534573 13.943619270 > 7 0.525865321 6.045931131 15.504106500 > 7 2.550167703 6.501577388 10.477582499 > 7 2.291295147 4.916333272 8.989998318 > 8 -0.134789408 6.386924003 11.970589278 > 8 0.591908871 3.157716510 15.962595004 > 8 1.962654620 2.978953678 11.178389063 > 8 0.194237522 3.275420766 6.863509088 > 6 2.306366041 7.388901708 15.250844444 > 6 3.413458621 8.155646453 15.651447671 > 1 4.010956547 8.562586504 14.975538228 > 6 3.612633001 8.333547764 16.940881809 > 1 4.309938891 8.853312146 17.328905422 > 6 2.761562682 7.774519705 17.966472115 > 1 2.841856052 7.976868162 18.831452782 > 6 1.622343042 6.993885174 17.545296100 > 1 1.088412665 6.593336084 18.111711793 > 6 1.456504667 6.801973874 16.148733162 > 6 0.830395129 6.254180958 14.158715927 > 6 -0.021812943 5.651391048 13.025286191 > 6 -0.620235679 4.421606331 12.976813723 > 1 -0.638085005 3.669896993 13.486953612 > 6 -1.170851985 4.472630296 11.636591740 > 1 -1.713443293 3.792468062 11.267257298 > 6 -0.892543886 5.646539067 11.104327598 > 6 -1.275391950 6.306419281 9.773947095 > 1 -1.787872517 5.729962116 9.274471352 > 1 -1.679213207 7.140530959 9.908860837 > 1 -0.440979317 6.457092259 9.277623117 > 6 -0.639069324 5.319034642 16.094740524 > 1 -0.989950910 5.862226174 16.752918343 > 1 -1.234994765 5.078858456 15.403253987 > 6 -0.064617146 4.093908675 16.716790370 > 6 -0.220772479 3.544304370 18.012050641 > 1 -0.733055092 3.986570661 18.616283855 > 6 0.425821649 2.258182130 17.922435093 > 1 0.471244655 1.654574994 18.662621366 > 6 0.893695721 2.108356575 16.796684152 > 6 1.728583214 1.096985675 16.170343932 > 1 1.895416019 0.382305766 16.758195416 > 1 1.354395066 0.650640505 15.352506543 > 1 2.628371432 1.471616836 15.868729962 > 6 2.357656655 7.104492030 9.289366565 > 6 2.366439959 8.426015676 8.838112721 > 1 2.470425971 9.122988904 9.449136744 > 6 2.181450698 8.689088557 7.454493003 > 1 2.218549373 9.584447907 7.148028971 > 6 2.007827071 7.628363483 6.590550216 > 1 1.968561839 7.933270679 5.654382158 > 6 2.044282172 6.353490560 6.943303150 > 1 1.876694612 5.672839855 6.356636578 > 6 2.191853895 6.123360881 8.318243329 > 6 2.456106617 5.213530597 10.310445730 > 6 2.669990175 4.194002381 11.340552735 > 6 3.377823281 4.215711635 12.477358237 > 1 3.924207954 4.815916857 12.820795833 > 6 3.203492349 2.886398776 13.047974548 > 1 3.615024603 2.572002796 13.878331158 > 6 2.354981994 2.216217400 12.259920146 > 6 1.646921395 0.866559886 12.258584813 > 1 2.026313010 0.411722858 13.143856688 > 1 0.781277169 0.950827057 12.306177086 > 1 1.935590075 0.433359728 11.510914001 > 6 2.147219720 3.523211592 8.349471974 > 1 2.661708055 2.926859771 8.937550033 > 1 2.584773502 3.592651357 7.551331747 > 6 0.734961031 3.098741994 8.109218860 > 6 -0.201240890 2.513278379 8.862315795 > 1 -0.042523805 2.243205588 9.809955560 > 6 -1.327777425 2.343464001 8.118178819 > 1 -2.091174002 2.013287589 8.359381223 > 6 -1.030184150 2.787991531 6.909908034 > 6 -1.792097118 2.922813975 5.619415598 > 1 -2.701670008 2.502836806 5.692255413 > 1 -1.820195348 3.802383476 5.315545842 > 1 -1.275371663 2.375694279 4.910314058 > > > Bradley Welch> > > --001a11c32386076aa904e25d55af Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+PGRpdj48ZGl2PjxkaXY+RGVhciBCcmFkbGV5LDxicj48YnI+PC9kaXY+ QXBhcnQgZnJvbSBvdGhlciBzdWdnZXN0aW9ucyAoaW4gcGFydGljdWxhciB0aGUgTWFyY2VsJiMz 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cnMudHh0PC9hPjxicj4NCjxicj4NClJURkk6IDxhIGhyZWY9Imh0dHA6Ly93d3cuY2NsLm5ldC9j aGVtaXN0cnkvYWJvdXRjY2wvaW5zdHJ1Y3Rpb25zLyIgdGFyZ2V0PSJfYmxhbmsiPmh0dHA6Ly93 d3cuY2NsLm5ldC9jaGVtaXN0cnkvYWJvdXRjY2wvaW5zdHJ1Y3Rpb25zLzwvYT48YnI+DQo8YnI+ DQo8YnI+DQo8L2Jsb2NrcXVvdGU+PC9kaXY+PGJyPjwvZGl2Pg0K --001a11c32386076aa904e25d55af-- From owner-chemistry@ccl.net Thu Jul 25 19:27:01 2013 From: "shanawersi shanawersi()upatras.gr" To: CCL Subject: CCL: Single Point Calculation Not Converging Message-Id: <-49020-130725192441-21110-mkdTDpJ+yx3AP29l7XFeTQ##server.ccl.net> X-Original-From: shanawersi Content-Type: multipart/alternative; boundary="=_b8851bd8f79069b8fa5d2ca7ff9c5cc7" Date: Fri, 26 Jul 2013 02:24:30 +0300 MIME-Version: 1.0 Sent to CCL by: shanawersi [shanawersi(-)upatras.gr] --=_b8851bd8f79069b8fa5d2ca7ff9c5cc7 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8 Dear Bradley I will second Mariusz's comments to use keywords, Fermi and VShift for the said problem. In addition to these you can also add following keywords in scf: scf(xqc, maxconventionalcycles=n) e.g n=60 I hope it will also help to solve convergence problems. Shani On 2013-07-26 01:13, Mariusz Radon mariusz.radon ~ gmail.com wrote: > Dear Bradley, > > Apart from other suggestions (in particular the Marcel's one), you may also try the "Fermi" option of SCF, possibly in combination with "VShift". I think your DZ basis is absolutely fine; it should not be a problem with the basis set. (And I agree that you should not even try QZ for this system if you have convergence problems for the DZ !) > > From my experience it is sometimes easier to get SCF converged with a hydrid functional (e.g., B3LYP) than with a GGA one (like you BLYP). It may have something to do with larger HOMO-LUMO gaps for hybrid functionals. Once you hopefully get it converged with B3LYP, you may use the MOs as an initial guess for BLYP. > > Good luck! > > Mariusz > > On Wed, Jul 24, 2013 at 5:52 AM, Bradley Welch bwelch5:_:slu.edu [1] wrote: > >> Sent to CCL by: "Bradley Welch" [bwelch5^slu.edu [1]] >> Dear All, >> >> I am attempting to do a single point calculation on the experimental >> configuration of a dimer from the crystal structure. I first attempted to use >> a small basis set, and the pure functional BLYP. I used lanl2dz on the Co,N, >> H, C, and O, and 6-31G* on the Cl. This calculation failed. I then scaled up >> to QZVP since my first thought was those small basis sets were not flexible >> enough for the problem. This calculation failed as well. I also ran it >> without density fitting, but that seems to have not helped at all. Besides >> using the QC algorithm in G09, what other options do I have available to get >> this to converge? Would some sort of building up scheme be the best option? I >> have no expectation any one will attempt to run this through your own >> computers, but here is the geometry for reference, and the settings I used. >> >> #P BLYP/QZVP/QZVP scf=(conver=6) >> >> experimental geometry >> >> 0 1 >> 27 5.002085847 5.527639519 3.769636231 >> 17 2.775981352 5.742824793 3.450911304 >> 17 5.546753961 3.315125693 3.901329243 >> 7 5.924033679 6.059375512 2.056774986 >> 7 7.367285171 7.017739534 0.538552372 >> 7 5.329847859 6.600279690 5.476159302 >> 7 5.628916118 8.190682272 6.981718950 >> 8 7.992410500 6.757762124 4.087383042 >> 8 7.220472773 9.928071865 0.016751237 >> 8 5.882736218 10.116709493 4.825129579 >> 8 7.549278914 9.813545786 9.131690524 >> 6 5.540311097 5.774325339 0.711331232 >> 6 4.473410144 4.979811059 0.381835999 >> 1 3.859126438 4.546902992 1.015732800 >> 6 4.246513234 4.796851429 -1.007364206 >> 1 3.527710954 4.249846257 -1.320888541 >> 6 5.129536800 5.327712653 -1.918643862 >> 1 4.976995945 5.140184441 -2.876428185 >> 6 6.212200256 6.141215741 -1.566836291 >> 1 6.795373031 6.518924731 -2.189646747 >> 6 6.379741752 6.271667542 -0.159858692 >> 6 7.062037912 6.924128185 1.797355812 >> 6 7.855453225 7.488696470 2.876591627 >> 6 8.408420196 8.653596538 3.066796656 >> 1 8.476585953 9.339403196 2.490968423 >> 6 9.036221671 8.638557761 4.323484816 >> 1 9.578333942 9.315788022 4.764173567 >> 6 8.797552510 7.455617781 4.935914205 >> 6 9.114843207 6.838967224 6.282960453 >> 1 9.640525734 7.427288969 6.723441028 >> 1 9.617140474 6.063666005 6.113289936 >> 1 8.320796846 6.635830003 6.723346510 >> 6 8.443256052 7.758533777 -0.099336545 >> 1 8.878214897 7.254709403 -0.798582485 >> 1 9.134483581 8.017438368 0.636198222 >> 6 7.991736354 9.063272518 -0.716794079 >> 6 8.123463108 9.526253294 -1.931202696 >> 1 8.601822942 9.113404964 -2.673626264 >> 6 7.463396364 10.840068634 -1.913221842 >> 1 7.392018278 11.446942470 -2.698319207 >> 6 7.006514398 10.984022095 -0.744299342 >> 6 6.076473429 12.059683829 -0.186844583 >> 1 5.940562627 12.790816725 -0.747644153 >> 1 6.508438605 12.393163095 0.645607847 >> 1 5.293794132 11.649869317 0.120246634 >> 6 5.477736092 6.011069398 6.726417264 >> 6 5.478849464 4.677047884 7.148806369 >> 1 5.436191064 3.962625722 6.608309113 >> 6 5.677829464 4.335773695 8.507904704 >> 1 5.654313312 3.458777704 8.790046029 >> 6 5.750707559 5.439454187 9.440596345 >> 1 5.890759969 5.189993974 10.383390984 >> 6 5.814237718 6.751734681 9.082420310 >> 1 5.933671202 7.458874795 9.721758410 >> 6 5.682694713 6.981782150 7.731808973 >> 6 5.419022403 7.894567699 5.697568848 >> 6 5.195478578 8.861443412 4.667418699 >> 6 4.498452769 8.933642581 3.493283303 >> 1 3.929991077 8.260361931 3.243455039 >> 6 4.645736250 10.200269116 2.925951823 >> 1 4.278773756 10.506328025 2.107154476 >> 6 5.538905685 10.844249658 3.775817889 >> 6 6.111700614 12.283006626 3.690195386 >> 1 5.897147563 12.709706680 2.950172085 >> 1 7.116130616 12.139044805 3.684531374 >> 1 5.902181139 12.766313588 4.474706074 >> 6 5.674480281 9.542153156 7.660702360 >> 1 5.192471789 10.125687167 7.023651283 >> 1 5.216127277 9.541459686 8.487633745 >> 6 7.145210290 9.987642162 7.838999763 >> 6 8.028668417 10.552104249 7.083290724 >> 1 7.922985320 10.868278474 6.233110557 >> 6 9.221774683 10.754249594 7.965688270 >> 1 10.031752812 11.131834119 7.662147491 >> 6 8.902972867 10.351545018 9.119819534 >> 6 9.642903903 10.254134645 10.424869646 >> 1 10.537195137 10.599571129 10.309738383 >> 1 9.761768034 9.294885842 10.739370881 >> 1 9.162129307 10.677801631 11.134509494 >> 27 2.877414389 7.598002607 12.260829584 >> 17 5.076996807 7.424383099 12.516765924 >> 17 2.281502170 9.796256518 12.094466462 >> 7 1.952797307 6.953534573 13.943619270 >> 7 0.525865321 6.045931131 15.504106500 >> 7 2.550167703 6.501577388 10.477582499 >> 7 2.291295147 4.916333272 8.989998318 >> 8 -0.134789408 6.386924003 11.970589278 >> 8 0.591908871 3.157716510 15.962595004 >> 8 1.962654620 2.978953678 11.178389063 >> 8 0.194237522 3.275420766 6.863509088 >> 6 2.306366041 7.388901708 15.250844444 >> 6 3.413458621 8.155646453 15.651447671 >> 1 4.010956547 8.562586504 14.975538228 >> 6 3.612633001 8.333547764 16.940881809 >> 1 4.309938891 8.853312146 17.328905422 >> 6 2.761562682 7.774519705 17.966472115 >> 1 2.841856052 7.976868162 18.831452782 >> 6 1.622343042 6.993885174 17.545296100 >> 1 1.088412665 6.593336084 18.111711793 >> 6 1.456504667 6.801973874 16.148733162 >> 6 0.830395129 6.254180958 14.158715927 >> 6 -0.021812943 5.651391048 13.025286191 >> 6 -0.620235679 4.421606331 12.976813723 >> 1 -0.638085005 3.669896993 13.486953612 >> 6 -1.170851985 4.472630296 11.636591740 >> 1 -1.713443293 3.792468062 11.267257298 >> 6 -0.892543886 5.646539067 11.104327598 >> 6 -1.275391950 6.306419281 9.773947095 >> 1 -1.787872517 5.729962116 9.274471352 >> 1 -1.679213207 7.140530959 9.908860837 >> 1 -0.440979317 6.457092259 9.277623117 >> 6 -0.639069324 5.319034642 16.094740524 >> 1 -0.989950910 5.862226174 16.752918343 >> 1 -1.234994765 5.078858456 15.403253987 >> 6 -0.064617146 4.093908675 16.716790370 >> 6 -0.220772479 3.544304370 18.012050641 >> 1 -0.733055092 3.986570661 18.616283855 >> 6 0.425821649 2.258182130 17.922435093 >> 1 0.471244655 1.654574994 18.662621366 >> 6 0.893695721 2.108356575 16.796684152 >> 6 1.728583214 1.096985675 16.170343932 >> 1 1.895416019 0.382305766 16.758195416 >> 1 1.354395066 0.650640505 15.352506543 >> 1 2.628371432 1.471616836 15.868729962 >> 6 2.357656655 7.104492030 9.289366565 >> 6 2.366439959 8.426015676 8.838112721 >> 1 2.470425971 9.122988904 9.449136744 >> 6 2.181450698 8.689088557 7.454493003 >> 1 2.218549373 9.584447907 7.148028971 >> 6 2.007827071 7.628363483 6.590550216 >> 1 1.968561839 7.933270679 5.654382158 >> 6 2.044282172 6.353490560 6.943303150 >> 1 1.876694612 5.672839855 6.356636578 >> 6 2.191853895 6.123360881 8.318243329 >> 6 2.456106617 5.213530597 10.310445730 >> 6 2.669990175 4.194002381 11.340552735 >> 6 3.377823281 4.215711635 12.477358237 >> 1 3.924207954 4.815916857 12.820795833 >> 6 3.203492349 2.886398776 13.047974548 >> 1 3.615024603 2.572002796 13.878331158 >> 6 2.354981994 2.216217400 12.259920146 >> 6 1.646921395 0.866559886 12.258584813 >> 1 2.026313010 0.411722858 13.143856688 >> 1 0.781277169 0.950827057 12.306177086 >> 1 1.935590075 0.433359728 11.510914001 >> 6 2.147219720 3.523211592 8.349471974 >> 1 2.661708055 2.926859771 8.937550033 >> 1 2.584773502 3.592651357 7.551331747 >> 6 0.734961031 3.098741994 8.109218860 >> 6 -0.201240890 2.513278379 8.862315795 >> 1 -0.042523805 2.243205588 9.809955560 >> 6 -1.327777425 2.343464001 8.118178819 >> 1 -2.091174002 2.013287589 8.359381223 >> 6 -1.030184150 2.787991531 6.909908034 >> 6 -1.792097118 2.922813975 5.619415598 >> 1 -2.701670008 2.502836806 5.692255413 >> 1 -1.820195348 3.802383476 5.315545842 >> 1 -1.275371663 2.375694279 4.910314058 >> >> Bradley Welch[2][2][3][4][5][6][7][8][9] Links: ------ [1] http://slu.edu [2][3][4] http://www.ccl.net [5] http://www.ccl.net/jobs [6] http://server.ccl.net/chemistry/announcements/conferences/ [7] http://www.ccl.net/chemistry/searchccl/index.shtml [8][9] http://www.ccl.net/chemistry/aboutccl/instructions/ --=_b8851bd8f79069b8fa5d2ca7ff9c5cc7 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

Dear Bradley

I will second Mariusz's comments to use keywords, Fermi and VShift for t= he said problem. In addition to these you can also add following keywords i= n scf:

scf(xqc, maxconventionalcycles=3Dn) e.g n=3D60

I hope it will also help to solve convergence problems.

 

Shani

 

 

On 2013-07-26 01:13, Mariusz Radon mariusz.radon ~ gmail.com wrote:

Dear Bradley,

Apart from other suggestions (in particular the Marcel's one), you may also= try the "Fermi" option of SCF, possibly in combination with "VShift". I th= ink your DZ basis is absolutely fine; it should not be a problem with the b= asis set. (And I agree that you should not even try QZ for this system if y= ou have convergence problems for the DZ !)

From my experience it= is sometimes easier to get SCF converged with a hydrid functional (e.g., B= 3LYP) than with a GGA one (like you BLYP). It may have something to do with= larger HOMO-LUMO gaps for hybrid functionals. Once you hopefully get it co= nverged with B3LYP, you may use the MOs as an initial guess for BLYP.
=
Good luck!

Mariusz


On Wed, Jul 24, 2013 at 5:52 AM, Bradley Welch b= welch5:_:slu.edu <owner-chemistry]-[ccl.net> wrote:

Sent to CCL by: "Bradley &= nbsp;Welch" [bwelch5^slu.edu]
Dear All= ,

I am attempting to do a single point calculation on the exper= imental
configuration of a dimer from the crystal structure. I first = attempted to use
a small basis set, and the pure functional BLYP. I u= sed lanl2dz on the Co,N,
H, C, and O, and 6-31G* on the Cl. This calc= ulation failed. I then scaled up
to QZVP since my first thought was t= hose small basis sets were not flexible
enough for the problem. This = calculation failed as well. I also ran it
without density fitting, bu= t that seems to have not helped at all. Besides
using the QC algorith= m in G09, what other options do I have available to get
this to conve= rge? Would some sort of building up scheme be the best option? I
have= no expectation any one will attempt to run this through your own
com= puters, but here is the geometry for reference, and the settings I used.
#P BLYP/QZVP/QZVP scf=3D(conver=3D6)

experimental geo= metry

0 1
27       5.002085847   &nbs= p;  5.527639519      3.769636231
17    =   2.775981352      5.742824793      3= =2E450911304
17       5.546753961      = 3.315125693      3.901329243
7       &n= bsp;5.924033679      6.059375512      2.05677= 4986
7        7.367285171      7= =2E017739534      0.538552372
7       &= nbsp;5.329847859      6.600279690      5.4761= 59302
7        5.628916118      8= =2E190682272      6.981718950
8       &= nbsp;7.992410500      6.757762124      4.0873= 83042
8        7.220472773      9= =2E928071865      0.016751237
8       &= nbsp;5.882736218     10.116709493      4.825129579=
8        7.549278914      9.81354= 5786      9.131690524
6        5= =2E540311097      5.774325339      0.71133123= 2
6        4.473410144      4.9798= 11059      0.381835999
1        3= =2E859126438      4.546902992      1.01573280= 0
6        4.246513234      4.7968= 51429     -1.007364206
1        3.52771= 0954      4.249846257     -1.320888541
6 &nb= sp;      5.129536800      5.327712653   =   -1.918643862
1        4.976995945   &= nbsp;  5.140184441     -2.876428185
6     &n= bsp;  6.212200256      6.141215741     -1.566= 836291
1        6.795373031      6= =2E518924731     -2.189646747
6        = 6.379741752      6.271667542     -0.159858692
6        7.062037912      6.924128185 =      1.797355812
6        7.855453= 225      7.488696470      2.876591627
6=        8.408420196      8.653596538 &nb= sp;    3.066796656
1        8.476585953=      9.339403196      2.490968423
6 &n= bsp;      9.036221671      8.638557761  =    4.323484816
1        9.578333942 &n= bsp;    9.315788022      4.764173567
6  = ;      8.797552510      7.455617781   &n= bsp;  4.935914205
6        9.114843207  = ;    6.838967224      6.282960453
1   &= nbsp;    9.640525734      7.427288969    = ;  6.723441028
1        9.617140474   &= nbsp;  6.063666005      6.113289936
1   &nbs= p;    8.320796846      6.635830003     &= nbsp;6.723346510
6        8.443256052   &nbs= p;  7.758533777     -0.099336545
1      = ;  8.878214897      7.254709403     -0.798582= 485
1        9.134483581      8.01= 7438368      0.636198222
6        = 7.991736354      9.063272518     -0.716794079
6        8.123463108      9.526253294 =     -1.931202696
1        8.601822942 &= nbsp;    9.113404964     -2.673626264
6   &n= bsp;    7.463396364     10.840068634     -1= =2E913221842
1        7.392018278     1= 1.446942470     -2.698319207
6        7= =2E006514398     10.984022095     -0.744299342
6 =        6.076473429     12.059683829   &n= bsp; -0.186844583
1        5.940562627   &nb= sp; 12.790816725     -0.747644153
1       &n= bsp;6.508438605     12.393163095      0.645607847<= br /> 1        5.293794132     11.649869317 &= nbsp;    0.120246634
6        5.4777360= 92      6.011069398      6.726417264
6 =        5.478849464      4.677047884 &nbs= p;    7.148806369
1        5.436191064 =      3.962625722      6.608309113
6 &nb= sp;      5.677829464      4.335773695   =    8.507904704
1        5.654313312 &nb= sp;    3.458777704      8.790046029
6  =      5.750707559      5.439454187   &nb= sp;  9.440596345
1        5.890759969  =    5.189993974     10.383390984
6     =    5.814237718      6.751734681     &nbs= p;9.082420310
1        5.933671202     =  7.458874795      9.721758410
6     &nb= sp;  5.682694713      6.981782150      7= =2E731808973
6        5.419022403     &= nbsp;7.894567699      5.697568848
6     &nbs= p;  5.195478578      8.861443412      4= =2E667418699
6        4.498452769     &= nbsp;8.933642581      3.493283303
1     &nbs= p;  3.929991077      8.260361931      3= =2E243455039
6        4.645736250     1= 0.200269116      2.925951823
1       &n= bsp;4.278773756     10.506328025      2.107154476<= br /> 6        5.538905685     10.844249658 &= nbsp;    3.775817889
6        6.1117006= 14     12.283006626      3.690195386
1  = ;      5.897147563     12.709706680     =  2.950172085
1        7.116130616   &nb= sp; 12.139044805      3.684531374
1     &nbs= p;  5.902181139     12.766313588      4.47470= 6074
6        5.674480281      9= =2E542153156      7.660702360
1       &= nbsp;5.192471789     10.125687167      7.023651283=
1        5.216127277      9.54145= 9686      8.487633745
6        7= =2E145210290      9.987642162      7.83899976= 3
6        8.028668417     10.552104249=      7.083290724
1        7.92298= 5320     10.868278474      6.233110557
6 &nb= sp;      9.221774683     10.754249594    = ;  7.965688270
1       10.031752812    = 11.131834119      7.662147491
6       =  8.902972867     10.351545018      9.11981953= 4
6        9.642903903     10.254134645=     10.424869646
1       10.537195137  = ;   10.599571129     10.309738383
1     &nbs= p;  9.761768034      9.294885842     10.73937= 0881
1        9.162129307     10.677801= 631     11.134509494
27       2.877414389 &n= bsp;    7.598002607     12.260829584
17   &n= bsp;   5.076996807      7.424383099     12.51= 6765924
17       2.281502170      9.796= 256518     12.094466462
7        1.9527= 97307      6.953534573     13.943619270
7 &n= bsp;      0.525865321      6.045931131  =   15.504106500
7        2.550167703   =    6.501577388     10.477582499
7     &= nbsp;  2.291295147      4.916333272      = ;8.989998318
8       -0.134789408      = 6.386924003     11.970589278
8        0= =2E591908871      3.157716510     15.962595004
8        1.962654620      2.978953678=     11.178389063
8        0.194237522 =      3.275420766      6.863509088
6 &nb= sp;      2.306366041      7.388901708   =   15.250844444
6        3.413458621   &= nbsp;  8.155646453     15.651447671
1     &n= bsp;  4.010956547      8.562586504     14.975= 538228
6        3.612633001      8= =2E333547764     16.940881809
1        = 4.309938891      8.853312146     17.328905422
6        2.761562682      7.774519705 =     17.966472115
1        2.841856052 &= nbsp;    7.976868162     18.831452782
6   &n= bsp;    1.622343042      6.993885174    = 17.545296100
1        1.088412665     =  6.593336084     18.111711793
6       &= nbsp;1.456504667      6.801973874     16.148733162=
6        0.830395129      6.25418= 0958     14.158715927
6       -0.021812943 &= nbsp;    5.651391048     13.025286191
6   &n= bsp;   -0.620235679      4.421606331     12= =2E976813723
1       -0.638085005      = 3.669896993     13.486953612
6       -1.1708= 51985      4.472630296     11.636591740
1 &n= bsp;     -1.713443293      3.792468062   &nbs= p; 11.267257298
6       -0.892543886     &nb= sp;5.646539067     11.104327598
6       -1= =2E275391950      6.306419281      9.77394709= 5
1       -1.787872517      5.729962116=      9.274471352
1       -1.679213207 =      7.140530959      9.908860837
1 &nb= sp;     -0.440979317      6.457092259    = ;  9.277623117
6       -0.639069324    =  5.319034642     16.094740524
1       = -0.989950910      5.862226174     16.752918343
1       -1.234994765      5.078858456 &nbs= p;   15.403253987
6       -0.064617146   &nb= sp;  4.093908675     16.716790370
6     &nbs= p; -0.220772479      3.544304370     18.012050641<= br /> 1       -0.733055092      3.986570661 &= nbsp;   18.616283855
6        0.425821649 &n= bsp;    2.258182130     17.922435093
1   &nb= sp;    0.471244655      1.654574994     = 18.662621366
6        0.893695721     &= nbsp;2.108356575     16.796684152
6       &n= bsp;1.728583214      1.096985675     16.170343932<= br /> 1        1.895416019      0.382305= 766     16.758195416
1        1.3543950= 66      0.650640505     15.352506543
1  = ;      2.628371432      1.471616836   &n= bsp; 15.868729962
6        2.357656655   &nb= sp;  7.104492030      9.289366565
6    =    2.366439959      8.426015676     &nb= sp;8.838112721
1        2.470425971    =  9.122988904      9.449136744
6     &n= bsp;  2.181450698      8.689088557      = 7.454493003
1        2.218549373     &n= bsp;9.584447907      7.148028971
6      = ;  2.007827071      7.628363483      6= =2E590550216
1        1.968561839     &= nbsp;7.933270679      5.654382158
6     &nbs= p;  2.044282172      6.353490560      6= =2E943303150
1        1.876694612     &= nbsp;5.672839855      6.356636578
6     &nbs= p;  2.191853895      6.123360881      8= =2E318243329
6        2.456106617     &= nbsp;5.213530597     10.310445730
6       &n= bsp;2.669990175      4.194002381     11.340552735<= br /> 6        3.377823281      4.215711= 635     12.477358237
1        3.9242079= 54      4.815916857     12.820795833
6  = ;      3.203492349      2.886398776   &n= bsp; 13.047974548
1        3.615024603   &nb= sp;  2.572002796     13.878331158
6     &nbs= p;  2.354981994      2.216217400     12.25992= 0146
6        1.646921395      0= =2E866559886     12.258584813
1        = 2.026313010      0.411722858     13.143856688
1        0.781277169      0.950827057 =     12.306177086
1        1.935590075 &= nbsp;    0.433359728     11.510914001
6   &n= bsp;    2.147219720      3.523211592    =  8.349471974
1        2.661708055   &n= bsp;  2.926859771      8.937550033
1    = ;    2.584773502      3.592651357     &n= bsp;7.551331747
6        0.734961031    = ;  3.098741994      8.109218860
6     &= nbsp; -0.201240890      2.513278379      8.86= 2315795
1       -0.042523805      2.243= 205588      9.809955560
6       -1.3277= 77425      2.343464001      8.118178819
= 1       -2.091174002      2.013287589  =    8.359381223
6       -1.030184150   =    2.787991531      6.909908034
6   &nb= sp;   -1.792097118      2.922813975      = ;5.619415598
1       -2.701670008      = 2.502836806      5.692255413
1       -1= =2E820195348      3.802383476      5.31554584= 2
1       -1.275371663      2.375694279=      4.910314058


Bradley Welch



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