From owner-chemistry@ccl.net Wed Aug 13 14:04:01 2008 From: "Grant Hill hilljg(!)cardiff.ac.uk" To: CCL Subject: CCL: FCI/cc-pvQZ optimization Message-Id: <-37564-080813124900-9683-vekjfxZTWTsNR9fAMSQvwg{}server.ccl.net> X-Original-From: Grant Hill Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes Date: Wed, 13 Aug 2008 16:58:20 +0100 Mime-Version: 1.0 (Apple Message framework v928.1) Sent to CCL by: Grant Hill [hilljg*cardiff.ac.uk] Hi Ramachandran, I can't really see the problem you describe in your output files. As I see it you have something like (apologies for the inevitable destruction of the formatting): Input_dist Energy Output_dist Energy 1.46 -2.97748298 1.45443278 -2.98182783 1.69 -2.97164111 1.40123645 -17.20198531 Perhaps I have misunderstood your question? The results do raise some other questions though, such as why the energy is so low in the second case, but I'm no expert in FCI so I won't attempt to answer that. Regards, Grant On 13 Aug 2008, at 14:54, Ramachandran Chelat rcchelat*| *rediffmail.com wrote: > > Sent to CCL by: "Ramachandran Chelat" [rcchelat[A]rediffmail.com] > Dear friends, > > Thanks to Prof. Peterson for his reply for my earlier posting. > About H2+ I agree that FCI calculation for 1 electron H2+ is > meaningless. > > But the same problem happens for all other optimizations. > > For example, below is the scaning results for HeH+ system at FCI/cc- > pvQZ level using molpro. > As you see, the scan results shows a minimum at 1.4634 au. > > But when I optimize the geometry from two different distances (1.69 > & 1.46) , it gives the energy of those two distances as the > optimized geometry. >> From the out file it is clear that optimization steps initiated >> properly. > However, it prints the initial energy as the optimized results. > It seems that the convergence is not achieved although it prints the > energy in the last. > I am not getting the optimized structure either in the .log file or > in .out file > I am using the Molpro Version 2006.1 > I have attached the input and output files for your kind information > > > > ! $Revision: 2006.0 $ > ***,HeH+intermediate-example-FCI > memory,50,m > geometry={He; > H1,He,r1(i) > } > distances > = > [0.6,0.7,0.8,0.9,1.0,1.1,1.2,1.3,1.3885,1.4,1.4632,1.4634,1.5,1.6,1.7,1.8 > , > 1.9,1.931059,2.0,2.1,2.2,2.3,2.4,2.5,2.6,2.7,2.8,2.9,3.0,3.2,3.4,3.6,3.8,4.0,4.5,5 > .0,6.0,7.0,8.0,9.0,10.0,20.0] > i=0 !initialize a counter > do ir1=1,#distances !loop over distances for O-H1 > i=i+1 !increment counter > r1(i)=distances(ir1) !save r1 for this geometry > basis=cc-pvQz !define basis > {HF > wf,charge=1,spin=0 > } > fci; > efci(i)=energy !save scf energy for this > geometr > enddo > {table,r1,efci !produce a table with results > head, r1,FCI !modify column headers for table > save,HeHplus.tab !save the table in file > HeHplus.tab > title,Results for HeHplus, basis $basis !title for table > } > > > > .600000 -2.35001369 > .700000 -2.59653051 > .800000 -2.74877774 > .900000 -2.84392314 > 1.000000 -2.90323595 > 1.100000 -2.93950114 > 1.200000 -2.96070893 > 1.300000 -2.97200449 > 1.388500 -2.97647841 > 1.400000 -2.97677518 > 1.463200 -2.97748524 > 1.463400 -2.97748528 > 1.500000 -2.97728912 > 1.600000 -2.97508201 > 1.700000 -2.97119995 > 1.800000 -2.96635764 > 1.900000 -2.96104361 > 1.931059 -2.95935255 > 2.000000 -2.95559048 > 2.100000 -2.95022178 > 2.200000 -2.94508373 > 2.300000 -2.94026719 > 2.400000 -2.93582336 > 2.500000 -2.93177518 > 2.600000 -2.92812571 > 2.700000 -2.92486424 > 2.800000 -2.92197097 > 2.900000 -2.91942031 > 3.000000 -2.91718352 > 3.200000 -2.91353120 > 3.400000 -2.91077953 > 3.600000 -2.90871995 > 3.800000 -2.90718198 > 4.000000 -2.90603421 > 4.500000 -2.90428686 > 5.000000 -2.90345146 > 6.000000 -2.90282074 > 7.000000 -2.90261298 > 8.000000 -2.90252412 > 9.000000 -2.90248010 > 10.000000 -2.90245590 > 20.000000 -2.90241368 > > But when I optimize the geometry from two different distances, it > gives the energy of those two distances as the optimized geometry. >> From the out file it is clear that optimization steps initiated >> properly. > However, it prints the initial energy as the optimized results. > It also seems that the convergence is not achieved although it > prints the energy in the last. > I am not getting the optimized structure either in the .log file or > in .out file > I am using the Molpro Version 2006.1 > > > input file: > > ***,HeH+ example-FCI > memory,150,m > geometry={He; > H1,He,r1 > } > r1=1.46 > basis=cc-pvQz > !define basis > {hf > wf,charge=1,spin=0 > } > fci > optg > > > > > > = > = > = > ====================================================================== > part of the out put file for the distance 1.46 atomic unit > = > = > ====================================================================== > > Optimization point 1 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree .00000000 -2.97748298 .00000000 > R1 / BOHR .00000000 1.46000000 > 1.45610632 .00128627 .33034831 > Convergence: .00000000 (line search) . > 00389368 .00128627 (total) > > Optimization point 2 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.97748298 -2.98028234 .00000000 > R1 / BOHR 1.46000000 1.45610632 > 1.45440416 .00039126 .22986190 > Convergence: .00000000 (line search) . > 00170216 .00039126 (total) > > Optimization point 3 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.98028234 -2.98185605 .00000000 > R1 / BOHR 1.45610632 1.45440416 > 1.45443278 -.00000669 .23379242 > Convergence: .00000000 (line search) . > 00002862 .00000669 (total) > > END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 11.8 SEC > > ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX > GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS > 1 -2.97748298 -2.98028234 -.00279936 .00128627 . > 00128627 .00128627 .00389368 .00389368 .00389368 > 2 -2.98028234 -2.98185605 -.00157371 .00039126 . > 00039126 .00039126 .00170216 .00170216 .00170216 > 3 -2.98185605 -2.98182783 .00002822 .00000669 . > 00000669 .00000669 .00002862 .00002862 .00002862 > > Geometry written to block 1 of record 700 > > > ********************************************************************************************************************************** > DATASETS * FILE NREC LENGTH (MB) RECORD NAMES > 1 18 2.68 500 610 700 > 900 950 970 1000 1100 1400 1410 > VAR BASINP GEOM > SYMINP ZMAT AOBASIS BASIS S T V > 1200 1210 1080 > 1600 129 960 1650 1700 > H0 H01 AOSYM > SMH P2S ABASIS MOLCAS OPER > > 2 3 .29 700 1000 2100 > GEOM BASIS RHF > > PROGRAMS * TOTAL FCI FCI HF INT > CPU TIMES * 14.29 2.47 1.88 0.04 0.46 > REAL TIME * 14.70 SEC > DISK USED * 17.01 MB > SF USED * .20 MB > ********************************************************************************************************************************** > > FCI HF-SCF > -2.97748298 -2.93287638 > > > > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > ====================================================================== > part of the out put file for the distance 1.69 atomic unit > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > = > ====================================================================== > Quadratic Steepest Descent - Minimum Search > > Optimization point 1 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree .00000000 -2.97164111 .00000000 > R1 / BOHR .00000000 1.69000000 > 1.41635627 .04380375 .16007582 > Convergence: .00000000 (line search) . > 27364373 .04380375 (total) > > Optimization point 2 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -2.97164111 -15.26931437 .00000000 > R1 / BOHR 1.69000000 1.41635627 > 1.38167732 .00492688 .14207111 > Convergence: .00000000 (line search) . > 03467895 .00492688 (total) > > Optimization point 3 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -15.26931437 -19.86401961 .00000000 > R1 / BOHR 1.41635627 1.38167732 > 1.40206356 -.00702739 .34471252 > Convergence: .00000000 (line search) . > 02038624 .00702739 (total) > > Optimization point 4 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -19.86401961 -17.09342828 .00000000 > R1 / BOHR 1.38167732 1.40206356 > 1.40128096 .00028054 .35847378 > Convergence: .00000000 (line search) . > 00078260 .00028054 (total) > > Optimization point 5 > > Variable Last Current > Next Gradient Hessian > > E(FCI) / Hartree -17.09342828 -17.19613572 .00000000 > R1 / BOHR 1.40206356 1.40128096 > 1.40123645 .00001510 .33918500 > Convergence: .00000000 (line search) . > 00004450 .00001510 (total) > > END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 20.8 SEC > > ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX > GRADNORM GRADRMS STEPMAX STEPLEN STEPRM > S > 1 -2.97164111 -15.26931437 -12.29767326 .04380375 . > 04380375 .04380375 .27364373 .27364373 .273643 > 73 > 2 -15.26931437 -19.86401961 -4.59470524 .00492688 . > 00492688 .00492688 .03467895 .03467895 .03467895 > 3 -19.86401961 -17.09342828 2.77059132 .00702739 . > 00702739 .00702739 .02038624 .02038624 .02038624 > 4 -17.09342828 -17.19613572 -.10270743 .00028054 . > 00028054 .00028054 .00078260 .00078260 .00078260 > 5 -17.19613572 -17.20198531 -.00584959 .00001510 . > 00001510 .00001510 .00004450 .00004450 .00004450 > > Geometry written to block 1 of record 700 > ********************************************************************************************************************************** > DATASETS * FILE NREC LENGTH (MB) RECORD NAMES > 1 18 2.68 500 610 700 > 900 950 970 1000 1100 1400 1410 > VAR BASINP GEOM > SYMINP ZMAT AOBASIS BASIS S T V > 1200 1210 1080 > 1600 129 960 1650 1700 > H0 H01 AOSYM > SMH P2S ABASIS MOLCAS OPER > > 2 3 .29 700 1000 2100 > GEOM BASIS RHF > > PROGRAMS * TOTAL FCI FCI HF INT > CPU TIMES * 23.51 2.65 1.89 0.05 0.60 > REAL TIME * 25.10 SEC > DISK USED * 17.03 MB > SF USED * .54 MB > ********************************************************************************************************************************** > > FCI HF-SCF > -2.97164111 -2.92672974 > ********************************************************************************************************************************** > Variable memory released > > > > -= 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)> >