From owner-chemistry@ccl.net Tue Jan 31 11:21:00 2012 From: "Jason D Acchioli jdacchio---gmail.com" To: CCL Subject: CCL:G: Unusual imaginary frequencies in ORCA Message-Id: <-46215-120131104313-32598-QuucGjpsdrSAvLAgUrwOrg|-|server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Tue, 31 Jan 2012 09:42:57 -0600 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: "Jason D'Acchioli" [jdacchio _ gmail.com] Hi everyone, ORCA 2.9 seems to have done the trick! I only have one imaginary (low energy, too!) frequency. The odd thing is, I haven't changed the input file that I was using with 2.8. So what's changed in terms of frequency calculations from 2.8 to 2.9? Jason On Jan 30, 2012, at 11:19 AM, Jim Kress ccl_nospam[A]kressworks.com wrote: > > Sent to CCL by: "Jim Kress" [ccl_nospam*_*kressworks.com] > Did you try v 2.9? > > Jim > >> -----Original Message----- >> From: owner-chemistry+ccl_nospam==kressworks.com-$-ccl.net >> [mailto:owner-chemistry+ccl_nospam==kressworks.com-$-ccl.net] On Behalf >> Of Jason D Acchioli jdacchio%x%gmail.com >> Sent: Sunday, January 29, 2012 3:21 PM >> To: Kress, Jim >> Subject: CCL:G: Unusual imaginary frequencies in ORCA >> >> >> Sent to CCL by: "Jason D'Acchioli" [jdacchio^^^gmail.com] Rudolf, >> >> Thanks for the suggestion. We're still trying to figure this one > out. >> Dmytro Bykov from the ORCA team is assisting, since this could also be an >> mpi problem. I won't know for sure, since the jobs with %scf convcheckmode >> 0 are still queuing on a remote server. My local calculations are the ones > I'm >> trying to get to work. >> >> Jason >> >> On Jan 26, 2012, at 11:21 AM, Rudolf Herrmann >> rudolf.herrmann*|*physik.uni-augsburg.de wrote: >> >>> >>> Sent to CCL by: "Rudolf Herrmann" >>> [rudolf.herrmann/./physik.uni-augsburg.de] >>> Hello Jason, >>> >>>> >>>> I'm having fits over the results of vibrational analyses of some >>>> organometallic species in ORCA 2.8. I've been running calcs on >>>> eta5-coordinated cyclopentadienyl and indenyl species, and keep >>>> coming >>> up >>>> with 12 imaginary vibrational modes. I've used Grid6 and Grid7, both >>> with VeryTightSCF, but I keep getting the same results. It is >>> interesting >>>> to note that in the ORCA output, I get the message: >>>> >>>> The first frequency considered to be a vibration is 20 The total >>>> number of vibrations considered is 31 >>>> >>>> Frequency number 20 is the first real frequency in the file. So do I >>>> ignore the imaginary vibrational frequencies? >>>> >>>> As an aside, I don't get the same vibrational results using >>>> Gaussian09 >>> or >>>> Gamess (Guassian calculates frequencies analytically, and Gamess >>>> using >>> semi-numerical methods). Please help! I'd like to be able to use ORCA >>> for >>>> these calcs, but I'm not sure why I keep getting imaginary modes! >>>> >>>> Jason >>>> >>> >>> I recently had a similar problem (due to diffuse basis functions) >>> which I reported to the ORCA list. Christoph Riplinger from the ORCA >>> team noted that I did not have good SCF convergence (Energy was >>> converted but not >>> DP-MAX) which created the awkward frequency results. This could also >>> be your case. Maybe you can get better convergence by enforcing >>> convergence of all criteria with >>> >>> %scf convcheckmode 0 >>> maxiter 1000 >>> end >>> >>> Hope this helps, >>> >>> R. Herrmann. >>> >>> -- >>> Dr. Rudolf Herrmann >>> Institut für Physik >>> Universität Augsburg >>> >>>> PS The input file is: >>>> >>>> #Geometry optimization of eta-5 cp Fe complex; ! PAL8 RKS B3LYP/G >>>> ECP{SDD=Fe, SD(10,MDF)} def2-SVP VeryTightSCF Grid6 >>> moread NoFinalGrid >>>> >>>> %moinp "eta5_cp_fe_cat.inp_374.rat1.uwsp.gbw" >>>> >>>> !NumFreq >>>> >>>> %freq CentralDiff true end >>>> >>>> *xyz 1 1 >>>> C 0.971689 0.719105 1.589637 >>>> C 0.977762 -0.702168 1.606407 >>>> C -0.400171 1.150321 1.594023 >>>> C -1.221910 -0.005615 1.599239 >>>> C -0.374426 -1.161652 1.578488 >>>> H -0.749285 2.182860 1.606905 >>>> H -2.312277 -0.012064 1.604646 >>>> H -0.701906 -2.200605 1.595688 >>>> C -1.475017 -0.471787 -1.147495 >>>> C 0.341691 1.519012 -1.134741 >>>> C 1.139269 -1.047892 -1.139251 >>>> O -2.398822 -0.777188 -1.727932 >>>> O 0.566217 2.472894 -1.703417 >>>> O 1.854371 -1.711141 -1.715752 >>>> H 1.866252 -1.334418 1.615166 >>>> H 1.849699 1.364293 1.609103 >>>> Fe -0.002414 0.002238 -0.169933 >>>> * >>>> >>>> >>>> ******************************************* >>>> Jason D'Acchioli >>>> Assistant Professor of Chemistry >>>> University of Wisconsin-Stevens Point >>>> 2001 Fourth Avenue >>>> Stevens Point, WI 54481 >>>> http://chemdac.uwsp.edu> >>> >> >> ******************************************* >> Jason D'Acchioli >> Assistant Professor of Chemistry >> University of Wisconsin-Stevens Point >> 2001 Fourth Avenue >> Stevens Point, WI 54481 >> http://chemdac.uwsp.edu> > ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu