From owner-chemistry@ccl.net Thu Aug 2 17:48:00 2007 From: "Marius Retegan marius.s.retegan[A]gmail.com" To: CCL Subject: CCL:G: "gen" keyword for ONIOM Message-Id: <-34860-070801194327-24588-Mw+KlHeJCzABDgPI7JDWaQ=-=server.ccl.net> X-Original-From: "Marius Retegan" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 2 Aug 2007 00:45:26 +0200 MIME-Version: 1.0 Sent to CCL by: "Marius Retegan" [marius.s.retegan!^!gmail.com] I think that warning that you are getting is self explanatory, you have to define a basis set for your hydrogen atoms. For example if you have cluster of Si and H, try using something like this at the end of your input: Si 6-31G* **** H 3-21G* **** I don't know believe that geom=connectivity has any connection with you error. Marius On 7/31/07, Gonzalo Jim nez-Os s gonzalo.jimenez]![unirioja.es wrote: > > Sent to CCL by: "Gonzalo Jim nez-Os s" [gonzalo.jimenez-x-unirioja.es] > Dear Nihan, > > I frequently get similar messages using ONIOM in G03, but I think that it is not striclty related to the use of the "gen" keyword. Note that employing the AM1 method generates a lot of warnings, what is a bit disturbing...Nevertheless, the failure in the SCF step (over 129 cycles) is more related with some inconsistency within the QM part. Try to add the keyword "geom=connectivity" to the input and/or to prepare a better starting structure in order to facilitate the generation of a more realiable initial guess. I hope it helps, > > Regards, > > ======================================================== > Gonzalo Jimnez-Oss > Complejo Cientfico Tecnolgico > Departamento de Qumica. Universidad de La Rioja > Grupo de Sntesis Qumica de la Rioja, U.A.-C.S.I.C. > C/ Madre de Dios, 51. E-26006 Logroo (La Rioja). Spain > Tfn. +34-941-299630 Fax +34-941-299621 > gonzalo.jimenez\a/unirioja.es > http://www.unirioja.es/cu/gojimeo > ======================================================== > > ------------------------ > Sent to CCL by: "Nihan Aldis" [naldis ~~ gmail.com] > Dear CCLers, > When I use gen keyword in Oniom calculation on a Silicon cluster, I have some problems. This is part of my input: > RunGauss > %chk=Si353Gen2 > %nproc=1 > %mem=1000MB > p opt oniom(b3lyp/Gen:am1/sparse) gfinput iop(6/7=3) > > gen > > 0 1 0 1 0 1 > Si 0 1.724600 -4.250418 1.968610 H > Si 0 3.751190 -3.034175 1.924736 L H 1 > Si 0 5.662891 -4.357333 1.929145 L > Si 0 6.231758 -5.525771 3.838685 L > Si 0 8.593935 -5.661679 3.806473 L > Si 0 9.324290 -4.582704 5.732750 L > Si 0 11.401024 -3.435620 5.647742 L > Si 0 11.390783 -1.944169 3.792553 L > Si 0 9.600614 -0.392726 3.864778 L > Si 0 9.613309 0.972654 1.922365 L > Si 0 9.567945 -0.388159 0.000714 L > Si 0 9.613275 0.961448 -1.928825 L > Si 0 9.600508 -0.415218 -3.863267 L > Si 0 11.390636 -1.966275 -3.782136 L > ...................... > ........................ > H 0 0.000606 14.105707 3.098136 L > H 0 1.190799 15.481702 -0.037854 L > H 0 -1.202043 15.474212 -0.037516 L > > 40 50 107 140 152 160 0 > 6-31G* > **** > 1 41 51 76 93 94 108 131 0 > 3-21G* > **** > 132 141 153 161 169 175 185 0 > 3-21G* > **** > > When it ran, I got the following error in the output: > > Warning! H atom 172 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > Warning! H atom 176 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > Warning! H atom 182 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > Warning! H atom 186 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > Warning! H atom 195 has 1 valence electrons but only 0 basis functions. > This is less than a minimal basis set! > > IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 > ScaDFX= 0.800000 0.720000 1.000000 0.810000 > IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 > NAtoms= 334 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 60 Big=F > Leave Link 301 at Fri Jul 27 15:31:01 2007, MaxMem= 131072000 cpu: 0.0 > (Enter /home/g03/l302.exe) > ........................ > ........................... > > >>>>>>>>>> Convergence criterion not met. > SCF Done: E(RB+HF-LYP) = -6064.80456753 A.U. after 129 cycles > Convg = 0.8803D-04 -V/T = 2.0032 > S**2 = 0.0000 > KE= 6.045687912820D+03 PE=-2.555956789915D+04 EE= 7.901465986937D+03 > Convergence failure -- run terminated. > Error termination via Lnk1e in /home/g03/l502.exe at Sat Jul 28 13:38:31 2007. > Job cpu time: 0 days 22 hours 6 minutes 44.1 seconds. > File lengths (MBytes): RWF= 669 Int= 0 D2E= 0 Chk= 391 Scr= 1 > > What can I do to use both the ONIOM and the gen keyword? Is there anything to add my input? > Thank you > Nihan Aldishttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- > No virus found in this incoming message. > Checked by AVG Free Edition. > Version: 7.5.476 / Virus Database: 269.10.25/926 - Release Date: 29/07/2007 23:14> > > >