From owner-chemistry#* at *#ccl.net Wed Nov 5 13:29:00 2008 From: "Kirk Peterson kipeters::wsu.edu" To: CCL Subject: CCL: UCCSD(T) converge failure in Molpro Message-Id: <-38038-081105124646-7420-1/MK9Bzqoyb/7MwU6CsAjw]|[server.ccl.net> X-Original-From: Kirk Peterson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Wed, 5 Nov 2008 09:01:13 -0800 Mime-Version: 1.0 (Apple Message framework v929.2) Sent to CCL by: Kirk Peterson [kipeters^^wsu.edu] Dear Chongwen, the first thing to check is to make sure your preceding HF calculation actually converged correctly. If it did, you can try some level shifts in the CCSD and increase the maximum number of iterations: uccsd(t);shift,1,1;maxit,50 regards, Kirk Peterson On Nov 5, 2008, at 8:08 AM, Chongwen Zhou cwzhou2008[*]gmail.com wrote: > > Sent to CCL by: "Chongwen Zhou" [cwzhou2008(_)gmail.com] > Dear all, > > I have used Molpro to calculate the single point energy and i have > the problem in the UCCSD(T) converge failure, will you please help > me to fix it? > Thank you! Here are the out put error: > ----------------------------------------------------------------------------in > put parameter: > basis=6-31G* > rhf;occ,35,7; closed, 35,6;wf,83,2,1 > basis=6-311G** > rhf;start,2100.2 > uccsd(t) > ----------------------------------------------------------------------------out > put error: > ---------------------------------------------------------------------------- > Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL > (state 1.2) > Reference energy: -532.30235055 > ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY > CHANGE DEN1 VAR(S) VAR(P) DIIS TIME > 1 1.61195173 -1.73182281 -534.03417335 -1.73182281 > -0.07287962 0.53D-01 0.15D-01 0 0 3062.65 > 2 1.68195323 -1.79220325 -534.09455379 -0.06038044 > -0.01842482 0.10D-01 0.74D-02 0 0 6005.00 > 3 1.73720225 -1.79380215 -534.09615269 -0.00159890 > -0.01269131 0.25D-01 0.36D-02 1 1 8882.75 > 4 1.74936296 -1.80150469 -534.10385524 -0.00770254 > -0.00345213 0.60D-02 0.60D-03 2 2 11774.91 > 5 1.81152809 -1.80804067 -534.11039122 -0.00653598 > -0.00315197 0.61D-02 0.78D-03 3 3 14692.16 > 6 1.88503935 -1.81178521 -534.11413576 -0.00374454 > -0.00324563 0.87D-02 0.41D-03 4 4 17611.24 > 7 1.85384549 -1.81153750 -534.11388804 0.00024772 > -0.00296057 0.73D-02 0.44D-03 5 5 20539.96 > 8 1.83439705 -1.81300422 -534.11535477 -0.00146673 > -0.00220738 0.51D-02 0.40D-03 6 6 23482.55 > 9 1.85405345 -1.81537618 -534.11772673 -0.00237196 > -0.00149209 0.28D-02 0.29D-03 6 1 26423.76 > 10 1.95892378 -1.81987512 -534.12222567 -0.00449894 > -0.00092289 0.15D-02 0.23D-03 6 3 29354.48 > 11 2.11076168 -1.82439648 -534.12674703 -0.00452136 > -0.00053304 0.63D-03 0.17D-03 6 4 32245.01 > 12 2.20121549 -1.82555904 -534.12790958 -0.00116256 > -0.00036151 0.35D-03 0.15D-03 6 2 35160.93 > 13 2.26396634 -1.82615436 -534.12850490 -0.00059532 > -0.00023924 0.29D-03 0.10D-03 6 4 38051.29 > 14 2.33837186 -1.82681419 -534.12916474 -0.00065983 > -0.00011993 0.15D-03 0.42D-04 6 1 40950.60 > 15 2.38512527 -1.82725039 -534.12960094 -0.00043620 > -0.00007441 0.94D-04 0.24D-04 6 3 43862.87 > 16 2.43029190 -1.82765349 -534.13000404 -0.00040310 > -0.00004492 0.52D-04 0.16D-04 6 2 46772.32 > 17 2.44876353 -1.82781471 -534.13016525 -0.00016121 > -0.00002726 0.33D-04 0.98D-05 6 6 49694.77 > 18 2.47732177 -1.82819812 -534.13054866 -0.00038341 > -0.00001612 0.20D-04 0.52D-05 6 1 52580.99 > 19 2.49004481 -1.82835552 -534.13070606 -0.00015740 > -0.00001084 0.13D-04 0.41D-05 6 5 55526.91 > 20 2.50164782 -1.82846386 -534.13081440 -0.00010834 > -0.00000765 0.99D-05 0.26D-05 6 4 58414.69 > 21 2.51043092 -1.82858326 -534.13093380 -0.00011940 > -0.00000545 0.86D-05 0.16D-05 6 6 61321.42 > 22 2.51374168 -1.82860028 -534.13095082 -0.00001702 > -0.00000516 0.90D-05 0.15D-05 6 1 64236.78 > 23 2.51566907 -1.82860958 -534.13096013 -0.00000931 > -0.00000542 0.11D-04 0.14D-05 6 4 67162.91 > 24 2.51494657 -1.82862637 -534.13097691 -0.00001679 > -0.00000491 0.87D-05 0.14D-05 6 6 70075.07 > 25 2.51968844 -1.82870819 -534.13105873 -0.00008182 > -0.00000343 0.42D-05 0.13D-05 6 5 73004.63 > 26 2.52845538 -1.82881742 -534.13116797 -0.00010924 > -0.00000187 0.20D-05 0.76D-06 6 3 75926.59 > 27 2.52935793 -1.82885586 -534.13120640 -0.00003843 > -0.00000078 0.84D-06 0.29D-06 6 2 78873.86 > 28 2.53104366 -1.82886172 -534.13121227 -0.00000586 > -0.00000055 0.48D-06 0.23D-06 6 3 81769.43 > 29 2.53098482 -1.82886734 -534.13121788 -0.00000562 > -0.00000033 0.32D-06 0.11D-06 6 4 84670.98 > Norm of t1 vector: 0.70652678 S-energy: > -0.04046689 T1 diagnostic: 0.07563985 > Norm of t2 vector: 0.82445805 P-energy: -1.78840044 > Alpha-Beta: -1.36626002 > Alpha-Alpha: -0.21295090 > Beta-Beta: -0.20918953 > ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS > Spin contamination 0.03110801 > ----------------------------------------------------------------------------Will > you please help me? > Thank you so much! > > Sincerely, > Zhou > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> >