From owner-chemistry@ccl.net Mon Dec 21 09:42:00 2009 From: "Rudolf Herrmann rudolf.herrmann__physik.uni-augsburg.de" To: CCL Subject: CCL: GAMESS:SCF-Problem with DFT Message-Id: <-40947-091221072554-14585-JjU6Jq1y6KP6D0u2BCVKlg-x-server.ccl.net> X-Original-From: "Rudolf Herrmann" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 21 Dec 2009 12:42:44 +0100 MIME-Version: 1.0 Sent to CCL by: "Rudolf Herrmann" [rudolf.herrmann:+:physik.uni-augsburg.de] Hello all, I'm using GAMESS(US), rev. R3 from Jan 12, 2009. I encountered a problem in obtaining SCF with DFT. Part of the input: $CONTRL SCFTYP=UHF MULT=2 RUNTYP=Optimize COORD=unique INTTYP=HONDO $END $CONTRL DFTTYP=PBE0 MAXIT=200 ICHARG=0 ECP=SBKJC $END $SYSTEM TIMLIM=80000 MEMORY=80000000 $END $SCF DIRSCF=.T. DAMP=.T. SHIFT=.T. DIIS=.T. SOSCF=.F. $END $BASIS GBASIS=SBKJC $END $STATPT OPTTOL=0.0001 NSTEP=200 $END $GUESS GUESS=HUCKEL $END $DATA 4*Fuenfring - Phthalo cctt als Cu-Komplex UHF C1 C 6.0 -5.216897 -0.910406 -10.919197 ....... (many atoms) And that is the result of the first SCF calculation: NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR VIR. SHIFT DAMPING INTEGRALS SKIPPED 1 0 -1036.5378101022 -1036.5378101022 1.230919053 0.821519137 0.000000000 1.000000000 6231081460 193615138 * * * INITIATING DIIS PROCEDURE * * * 2 1 -1041.6461370603 -5.1083269581 11.464555047 0.402615779 0.000000000 1.000000000 6236128017 193099683 3 2 -1002.7358262561 38.9103108042 11.474994560 1.302218004 0.000000000 1.000000000 6241249413 191679251 4 3 -1041.8568160646 -39.1209898086 0.195994971 0.402579497 0.000000000 1.000000000 6237469221 191939968 5 4 -1042.3054537170 -0.4486376523 0.226115870 0.343346341 0.000000000 1.000000000 6057043846 201451242 6 5 -1042.6171017767 -0.3116480597 0.279322397 0.266341119 0.000000000 1.000000000 6061097833 201455155 7 6 -1042.9966679031 -0.3795661264 0.106460306 0.081821934 0.000000000 1.000000000 6077977863 201147673 8 7 -1043.0591297051 -0.0624618020 0.046857045 0.011477052 0.000000000 1.000000000 5989046608 202974307 9 8 -1043.0669450821 -0.0078153770 0.011381853 0.005948448 0.000000000 1.000000000 5736168713 207005748 10 9 -1043.0697884590 -0.0028433770 0.013485505 0.004417363 0.000000000 1.000000000 5475629752 210127430 11 10 -1043.0723408038 -0.0025523448 0.017067266 0.003869563 0.000000000 1.000000000 5458702402 210313186 12 11 -1043.0751463423 -0.0028055385 0.014434645 0.003675831 0.000000000 1.000000000 5453595333 210460303 13 12 -1043.0777030610 -0.0025567187 0.019791837 0.003849315 0.000000000 1.000000000 5397573182 211084337 14 13 -1043.0813673308 -0.0036642698 0.004903916 0.004281832 0.000000000 1.000000000 5491928111 210122347 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 15 14 -1058.1568375748 -15.0754702440 1.625183076 0.052558260 6225076316 194161508 16 15 -1056.2538409178 1.9029966571 0.866868728 0.796456193 6203667374 195873448 17 16 -1058.5031727428 -2.2493318250 0.157468336 0.035593489 6097769151 200991564 18 17 -1058.2872778511 0.2158948917 0.070399380 0.134520819 6058543947 201342138 19 18 -1058.5442781186 -0.2570002675 0.113766853 0.013742123 5927217989 204237218 20 19 -1058.5522842356 -0.0080061170 0.023549798 0.007512045 5840741652 205391057 21 20 -1058.5530282008 -0.0007439652 0.017420717 0.010226036 5670929315 208075365 22 21 -1058.5559993807 -0.0029711799 0.047523393 0.009589402 5564367770 209481859 23 22 -1058.5585808178 -0.0025814371 0.029346400 0.024600824 5707543406 207871809 24 23 -1058.5575623133 0.0010185045 0.013103014 0.017673475 5514532287 210353312 NEXT ENERGY RISES: SWITCHING DIIS OFF FOR 5 ITERS, NEW ETHRSH= 1.59E-02 25 24 -1058.5566503140 0.0009119993 0.065560927 0.026774000 5383825524 211393480 26 25 -1058.5245291667 0.0321211473 0.955346110 0.097075114 5824682851 206204169 27 26 -1045.4354021475 13.0891270192 19.549841437 1.414811739 6176465140 198256544 28 27 -820.5152084492 224.9201936983 183.173769694 2.570654172 6246989834 190654722 29 28 615.6159645678 1436.13117301703000.606626971 2.010533226 6254865291 185798793 30 29 1752.6067873608 1136.99082279303001.172518613 10.378186893 6256392203 177999716 31 30 1765.6511795332 13.04439217243095.179109875 2.823919783 6256414149 176971112 32 31 2820.6124946084 1054.96131507523095.984312651 2.819419434 6256313973 177970697 33 32 2012.2921032636 -808.32039134473958.491129374 3.341335928 6256340795 177974590 34 33 3111.0312907781 1098.73918751453958.190267766 2.732484925 6256322037 177808512 35 34 2059.9131221528 -1051.11816862534124.537686577 3.295129177 6256330123 177699772 ....... and so on (oscillates). My question is: Everything seems reasonable until the program's decision to turn off DIIS for five iterations. How can I switch off this behaviour? I did not find any hint in the manual (maybe I have simply overlooked it). Thanks a lot for suggestions. Merry Christmas and lots of successful calculations in the New Year! R. Herrmann. -- Dr. Rudolf Herrmann Institut für Physik Universität Augsburg Universitätsstr. 1 D-86159 Augsburg From owner-chemistry@ccl.net Mon Dec 21 11:00:00 2009 From: "David A. Case case(~)biomaps.rutgers.edu" To: CCL Subject: CCL: Release of version 1.3 of AmberTools Message-Id: <-40948-091221093515-25663-KPyxRTV0WtmWQ3tOyovltw*server.ccl.net> X-Original-From: "David A. Case" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Mon, 21 Dec 2009 09:35:03 -0500 Mime-Version: 1.0 Sent to CCL by: "David A. Case" [case^^biomaps.rutgers.edu] We are pleased to announce the release of AmberTools, version 1.3. AmberTools consists of several independently developed packages that work well by themselves, and with Amber itself. The suite can also be used to carry out complete molecular mechanics investigations (using NAB), but which are restricted to gas-phase or generalized Born solvent models. Version 1.3 contains updated versions of NAB, antechamber, LEaP, ptraj and sleap. New to version 1.3 are: (a) parallel options for trajectory analysis in ptraj; (b) a quantum chemistry program, sqm, that implements various semi-empirical and SCC-DFTB Hamiltonians; (c) a Poisson-Boltzmann solver with a variety of useful options for energy analysis using a continuum solvent model. The programs here are mostly released under the GNU General Public License (GPL). A few components are included that are in the public domain or which have other, open-source, licenses. For more information, please see http://ambermd.org/#AmberTools. ...dave case, for the Amber Development Team: http://ambermd.org/contributors.html From owner-chemistry@ccl.net Mon Dec 21 14:36:00 2009 From: "William F. Polik polik{:}hope.edu" To: CCL Subject: CCL:G: WebMO Version 10.0 Released Message-Id: <-40949-091221120502-6309-cKobmiCCY5LrWMnaphiI3g .. server.ccl.net> X-Original-From: "William F. Polik" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 21 Dec 2009 12:04:46 -0500 MIME-Version: 1.0 Sent to CCL by: "William F. Polik" [polik_._hope.edu] WEBMO VERSION 10.0 RELEASED =========================== WebMO version 10.0 has been officially released and is available for FREE download at http://www.webmo.net/download WebMO is a web-based interface to popular computational chemistry programs including GAMESS, Gaussian, Molpro, MOPAC, NWChem, PC-Gamess, PQS, PSI, QChem, and Tinker. WebMO permits users to build molecular structures, submit jobs, monitor job progress, and view text and graphical results using only a web-browser. This web-based architecture gives users full access to state-of-the-art computational chemistry programs without the need to install any software on their computers. It also minimizes license costs and maintenance time. New features in WebMO version 10.0 include: * Updated support for Gaussian09, MOPAC 2009, Gamess 2009, Molpro 2009, NW-Chem 5.1, PC-Gamess 7.1, PQS 3.3, Q-Chem 3.2, Tinker 5.0 * New support for PSI 3.5 and Firefly 7.1 * New Windows 7 support and improved Vista and OS X support * Auto-resizing of Editor and Viewer applets to fit browser window size * Dramatically improved MOViewer interface and memory usage * Scaling of vibrational frequencies * Save spectra as images or text files * Save animations as movies (animated GIFs) * Integration with system clipboard, printers, and filesystem * Parsing and viewing of ESP charges in Gaussian * Parsing and viewing of NBO natural population analysis * Improved support for UHF and ROHF calculations * Many user interface enhancements and bug fixes WEBMO IN TEXTBOOKS ================== Donald McQuarrie's "Quantum Chemistry" (2nd edition) textbook states that WebMO is the computational chemistry interface "most commonly used by undergraduate chemistry students" (p. 631-636) and provides many homework problems that use WebMO (pp. 658-660). Ira Levine's "Quentum Chemistry" (6th edition) textbook encourages readers to "use a free online demonstration version of the program WebMO to build a molecule, view the corresponding z-matrix, and even run a variety of computations" (p. 545). WEBMO WORKING DEMO ================== WebMO is a web-based product, so you don't need to install any software on your computer to use it! Simply go to http://www.webmo.net/demo click the WebMO Demo Server link, login as username="guest" and password="guest" (without the quotes), and try out the latest features of WebMO! If WebMO meets your needs, you can then download a copy and install it locally on your Linux, Windows, or Mac computer. Enjoy! The WebMO Team From owner-chemistry@ccl.net Mon Dec 21 15:37:01 2009 From: "Gustavo Mercier gamercier]^[yahoo.com" To: CCL Subject: CCL: GAMESS:SCF-Problem with DFT Message-Id: <-40950-091221114752-17672-Nls8E6YQvCyos4L8WG9zDA- -server.ccl.net> X-Original-From: Gustavo Mercier Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 21 Dec 2009 08:47:37 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Gustavo Mercier [gamercier::yahoo.com] Hi!=0A=0ASeveral points:=0A=0A1. Normally if you go with DIIS then Damping = and Vshifting is turned off. Look at the REF.doc in the=A0Gamess distributi= on where they give hints=0Afor helping in convergence. They also make a sug= gestion=A0in the=A0INPUT.doc under the=A0SCF namelist where they suggest us= ing ETHRESH and=0ASWDIIS. I do not recommend the SWDIIS option because=A0wh= at it does is switch from DIIS to the second order method (SOSCF), and this= has not worked out as well for me.=0A=0A2. Set ETHRESH=A0(option=A0under S= CF) to a large value like 2E+0. This will make DIIS kick in early, and shou= ld stay on pretty much all the time.=0A=0A3. Another thing is the number of= points used for computing the functional integrals.=A0This is done numeric= ally and is controled by the DFT namelist. The program uses a low number of= points in the early iterations, and then switches to the full grid. I find= that I have to=A0start the full grid earlier. I've also had to use larger = than default values and go up to 434 and 590. I do work on Mn coordination = complexes and they seem to be fairly soft with a fairly flat potential ener= gy curve.=A0Read under REF.doc details about the grids and expected accurac= y in the energy gradients.=0A=0AI would also recommend doing the geometry o= ptimization with delocalized coordinates:=0A=0A$ZMAT DELOC=3D.T. AUTO=3D.T.= $END=0A=0Ayou also need to=A0specify the number of variables in the $CONTR= L namelist using=A0(I believe) NZVAR=3D3*N-6 where N is the number of atoms= .=0AThis will reduce the number of iterations and I find that it makes for = a smarter optimization.=0A=0AOn another note... if you intend to do thermoc= hemistry, I've found that the 'approximate' hessian kicked out at the end o= f the geometry optimization is not bad. For DFT the second derivatives are = computed using numerical methods from (mostly) analytic gradients. Seems th= a the augmented hessian methods that are used for default in geometry optim= izations do a good job at getting the hessian ok, or at least as good as th= e default one-point numerical differentiation formula.=0A=0AHope this helps= !=0A=0A--=0AGustavo A. Mercier, Jr., MD, PhD=0Agamercier,+,yahoo.com=0AGustav= o.Mercier,+,bmc.org=0Agumercie,+,bu.edu=0A617-414-6440=0A=0A=0A=0A=0A----- Orig= inal Message ----=0A> From: Rudolf Herrmann rudolf.herrmann__physik.uni-aug= sburg.de =0A> To: "Mercier, Gustavo, " =0A> Sent: Mon, December 21, 2009 6:42:44 AM=0A> Subject:= CCL: GAMESS:SCF-Problem with DFT=0A> =0A> =0A> Sent to CCL by: "Rudolf Her= rmann" [rudolf.herrmann:+:physik.uni-augsburg.de]=0A> Hello all,=0A> I'm us= ing GAMESS(US), rev. R3 from Jan 12, 2009. I encountered a problem=0A> in o= btaining SCF with DFT. Part of the input:=0A> =0A> $CONTRL SCFTYP=3DUHF MUL= T=3D2 RUNTYP=3DOptimize COORD=3Dunique INTTYP=3DHONDO $END=0A> $CONTRL DFTT= YP=3DPBE0=A0 MAXIT=3D200 ICHARG=3D0=A0 ECP=3DSBKJC=A0 $END=0A> $SYSTEM TIML= IM=3D80000 MEMORY=3D80000000 $END=0A> $SCF DIRSCF=3D.T. DAMP=3D.T. SHIFT=3D= .T. DIIS=3D.T. SOSCF=3D.F.=A0 $END=0A> $BASIS=A0 GBASIS=3DSBKJC=A0 $END=0A>= $STATPT OPTTOL=3D0.0001 NSTEP=3D200=A0 $END=0A> $GUESS=A0 GUESS=3DHUCKEL= =A0 $END=0A> $DATA=0A> 4*Fuenfring - Phthalo=A0 cctt als Cu-Komplex UHF=0A>= C1=0A> C=A0 6.0=A0 -5.216897=A0 =A0 -0.910406=A0 -10.919197=0A> .......=A0= (many atoms)=0A> =0A> And that is the result of the first SCF calculation:= =0A> =0A> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =0A> =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 NONZERO=0A> =0A> =0A> =0A> =0A> BLOCKS=0A> ITER EX=A0 =A0 =A0 T= OTAL ENERGY=A0 =A0 =A0 =A0 E CHANGE=A0 DENSITY CHANGE=A0 =A0 DIIS ERROR=A0 = =0A> =A0 VIR. SHIFT=A0 =A0 =A0 DAMPING=A0 =A0 =A0 =A0 INTEGRALS=A0 =A0 SKIP= PED=0A> =A0 1=A0 0=A0 =A0 -1036.5378101022 -1036.5378101022=A0 1.230919053= =A0 0.821519137=A0 =0A> =A0 0.000000000=A0 =A0 1.000000000=A0 =A0 623108146= 0=A0 193615138=0A> =A0 =A0 =A0 =A0 =A0 * * *=A0 INITIATING DIIS PROCEDURE= =A0 * * *=0A> =A0 2=A0 1=A0 =A0 -1041.6461370603=A0 =A0 -5.1083269581=A0 11= .464555047=A0 0.402615779=A0 =0A> =A0 0.000000000=A0 =A0 1.000000000=A0 =A0= 6236128017=A0 193099683=0A> =A0 3=A0 2=A0 =A0 -1002.7358262561=A0 =A0 38.9= 103108042=A0 11.474994560=A0 1.302218004=A0 =0A> =A0 0.000000000=A0 =A0 1.0= 00000000=A0 =A0 6241249413=A0 191679251=0A> =A0 4=A0 3=A0 =A0 -1041.8568160= 646=A0 -39.1209898086=A0 0.195994971=A0 0.402579497=A0 =0A> =A0 0.000000000= =A0 =A0 1.000000000=A0 =A0 6237469221=A0 191939968=0A> =A0 5=A0 4=A0 =A0 -1= 042.3054537170=A0 =A0 -0.4486376523=A0 0.226115870=A0 0.343346341=A0 =0A> = =A0 0.000000000=A0 =A0 1.000000000=A0 =A0 6057043846=A0 201451242=0A> =A0 6= =A0 5=A0 =A0 -1042.6171017767=A0 =A0 -0.3116480597=A0 0.279322397=A0 0.2663= 41119=A0 =0A> =A0 0.000000000=A0 =A0 1.000000000=A0 =A0 6061097833=A0 20145= 5155=0A> =A0 7=A0 6=A0 =A0 -1042.9966679031=A0 =A0 -0.3795661264=A0 0.10646= 0306=A0 0.081821934=A0 =0A> =A0 0.000000000=A0 =A0 1.000000000=A0 =A0 60779= 77863=A0 201147673=0A> =A0 8=A0 7=A0 =A0 -1043.0591297051=A0 =A0 -0.0624618= 020=A0 0.046857045=A0 0.011477052=A0 =0A> =A0 0.000000000=A0 =A0 1.00000000= 0=A0 =A0 5989046608=A0 202974307=0A> =A0 9=A0 8=A0 =A0 -1043.0669450821=A0 = =A0 -0.0078153770=A0 0.011381853=A0 0.005948448=A0 =0A> =A0 0.000000000=A0 = =A0 1.000000000=A0 =A0 5736168713=A0 207005748=0A> =A0 10=A0 9=A0 =A0 -1043= .0697884590=A0 =A0 -0.0028433770=A0 0.013485505=A0 0.004417363=A0 =0A> =A0 = 0.000000000=A0 =A0 1.000000000=A0 =A0 5475629752=A0 210127430=0A> =A0 11 10= =A0 =A0 -1043.0723408038=A0 =A0 -0.0025523448=A0 0.017067266=A0 0.003869563= =A0 =0A> =A0 0.000000000=A0 =A0 1.000000000=A0 =A0 5458702402=A0 210313186= =0A> =A0 12 11=A0 =A0 -1043.0751463423=A0 =A0 -0.0028055385=A0 0.014434645= =A0 0.003675831=A0 =0A> =A0 0.000000000=A0 =A0 1.000000000=A0 =A0 545359533= 3=A0 210460303=0A> =A0 13 12=A0 =A0 -1043.0777030610=A0 =A0 -0.0025567187= =A0 0.019791837=A0 0.003849315=A0 =0A> =A0 0.000000000=A0 =A0 1.000000000= =A0 =A0 5397573182=A0 211084337=0A> =A0 14 13=A0 =A0 -1043.0813673308=A0 = =A0 -0.0036642698=A0 0.004903916=A0 0.004281832=A0 =0A> =A0 0.000000000=A0 = =A0 1.000000000=A0 =A0 5491928111=A0 210122347=0A> CONVERGED TO SWOFF, SO D= FT CALCULATION IS NOW SWITCHED ON.=0A> =A0 =A0 =A0 =A0 =A0 * * *=A0 INITIAT= ING DIIS PROCEDURE=A0 * * *=0A> =A0 15 14=A0 =A0 -1058.1568375748=A0 -15.07= 54702440=A0 1.625183076=A0 0.052558260=A0 =0A> =A0 6225076316=A0 194161508= =0A> =A0 16 15=A0 =A0 -1056.2538409178=A0 =A0 1.9029966571=A0 0.866868728= =A0 0.796456193=A0 =0A> =A0 6203667374=A0 195873448=0A> =A0 17 16=A0 =A0 -1= 058.5031727428=A0 =A0 -2.2493318250=A0 0.157468336=A0 0.035593489=A0 =0A> = =A0 6097769151=A0 200991564=0A> =A0 18 17=A0 =A0 -1058.2872778511=A0 =A0 0.= 2158948917=A0 0.070399380=A0 0.134520819=A0 =0A> =A0 6058543947=A0 20134213= 8=0A> =A0 19 18=A0 =A0 -1058.5442781186=A0 =A0 -0.2570002675=A0 0.113766853= =A0 0.013742123=A0 =0A> =A0 5927217989=A0 204237218=0A> =A0 20 19=A0 =A0 -1= 058.5522842356=A0 =A0 -0.0080061170=A0 0.023549798=A0 0.007512045=A0 =0A> = =A0 5840741652=A0 205391057=0A> =A0 21 20=A0 =A0 -1058.5530282008=A0 =A0 -0= .0007439652=A0 0.017420717=A0 0.010226036=A0 =0A> =A0 5670929315=A0 2080753= 65=0A> =A0 22 21=A0 =A0 -1058.5559993807=A0 =A0 -0.0029711799=A0 0.04752339= 3=A0 0.009589402=A0 =0A> =A0 5564367770=A0 209481859=0A> =A0 23 22=A0 =A0 -= 1058.5585808178=A0 =A0 -0.0025814371=A0 0.029346400=A0 0.024600824=A0 =0A> = =A0 5707543406=A0 207871809=0A> =A0 24 23=A0 =A0 -1058.5575623133=A0 =A0 0.= 0010185045=A0 0.013103014=A0 0.017673475=A0 =0A> =A0 5514532287=A0 21035331= 2=0A> NEXT ENERGY RISES: SWITCHING DIIS OFF FOR=A0 5 ITERS, NEW ETHRSH=3D 1= .59E-02=0A> =A0 25 24=A0 =A0 -1058.5566503140=A0 =A0 0.0009119993=A0 0.0655= 60927=A0 0.026774000=A0 =0A> =A0 5383825524=A0 211393480=0A> =A0 26 25=A0 = =A0 -1058.5245291667=A0 =A0 0.0321211473=A0 0.955346110=A0 0.097075114=A0 = =0A> =A0 5824682851=A0 206204169=0A> =A0 27 26=A0 =A0 -1045.4354021475=A0 = =A0 13.0891270192=A0 19.549841437=A0 1.414811739=A0 =0A> =A0 6176465140=A0 = 198256544=0A> =A0 28 27=A0 =A0 -820.5152084492=A0 224.9201936983 183.173769= 694=A0 2.570654172=A0 =0A> =A0 6246989834=A0 190654722=0A> =A0 29 28=A0 =A0= =A0 615.6159645678=A0 1436.13117301703000.606626971=A0 2.010533226=A0 =0A>= =A0 6254865291=A0 185798793=0A> =A0 30 29=A0 =A0 1752.6067873608=A0 1136.9= 9082279303001.172518613=A0 10.378186893=A0 =0A> =A0 6256392203=A0 177999716= =0A> =A0 31 30=A0 =A0 1765.6511795332=A0 =A0 13.04439217243095.179109875=A0= 2.823919783=A0 =0A> =A0 6256414149=A0 176971112=0A> =A0 32 31=A0 =A0 2820.= 6124946084=A0 1054.96131507523095.984312651=A0 2.819419434=A0 =0A> =A0 6256= 313973=A0 177970697=0A> =A0 33 32=A0 =A0 2012.2921032636=A0 -808.3203913447= 3958.491129374=A0 3.341335928=A0 =0A> =A0 6256340795=A0 177974590=0A> =A0 3= 4 33=A0 =A0 3111.0312907781=A0 1098.73918751453958.190267766=A0 2.732484925= =A0 =0A> =A0 6256322037=A0 177808512=0A> =A0 35 34=A0 =A0 2059.9131221528 -= 1051.11816862534124.537686577=A0 3.295129177=A0 =0A> =A0 6256330123=A0 1776= 99772=0A> ....... and so on (oscillates).=0A> =0A> My question is: Everythi= ng seems reasonable until the program's decision=0A> to turn off DIIS for f= ive iterations. How can I switch off this behaviour?=0A> I did not find any= hint in the manual (maybe I have simply overlooked it).=0A> =0A> Thanks a = lot for suggestions.=0A> =0A> Merry Christmas and lots of successful calcul= ations in the New Year!=0A> =0A> R. Herrmann.=0A> =0A> -- =0A> Dr. Rudolf H= errmann=0A> Institut f=FCr Physik=0A> Universit=E4t Augsburg=0A> Universit= =E4tsstr. 1=0A> D-86159 Augsburg=0A> =0A> =0A> =0A> -=3D This is automatica= lly added to each message by the mailing script =3D-=0A> To recover the ema= il address of the author of the message, please change=0A> the strange char= acters on the top line to the ,+, sign. You can also=0A> look up the X-Origin= al-From: line in the mail header.=0A> =0A> E-mail to subscribers: CHEMISTRY= ,+,ccl.net or use:=0A> =A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssage=0A> =0A= =0A> =A0 =A0 =A0=0A> =0A> S= ubscribe/Unsubscribe: =0A> =A0 =A0 =A0 http://www.ccl.net/chemistry/sub_uns= ub.shtml=0A> =0A=0A= > =0A=0A> Conferences: http://server.ccl.net= /chemistry/announcements/conferences/=0A> =0A> Search Messages: http://www.= ccl.net/chemistry/searchccl/index.shtml=0A> =0A> If your mail bounces from = CCL with 5.7.1 error, check:=0A> =A0 =A0 =A0 http://www.ccl.net/spammers.tx= t=0A> =0A=0A From owner-chemistry@ccl.net Mon Dec 21 17:53:01 2009 From: "Thomas Exner texner-,-gmx.net" To: CCL Subject: CCL:G: GIAO and second deviations Message-Id: <-40951-091221153457-16866-0AQh6FE/YKWOvV8XugobHA/./server.ccl.net> X-Original-From: Thomas Exner Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 21 Dec 2009 21:01:34 +0100 MIME-Version: 1.0 Sent to CCL by: Thomas Exner [texner * gmx.net] Hi CCLers: I would like to ask a question about NMR chemical shift calculations based GIAO method: I use g03 to calculate the chemical shifts of a metal complex at the MP2 level. Because of the size of the complex this is very time consuming as well as demanding of scratch space. But when I followed the output, I noticed that the chemical shifts are output relatively early. But then a huge amount of computer time is used in link l1112.exe. If I understand it correctly, this link is calculating the second deviations of the energy. Are these second deviations really necessary? And if not, how can I circumvent their calculations? Thank you very much in advanced. Thomas -- ________________________________________________________________________________ Dr. Thomas E. Exner Juniorprofessur "Theoretische Chemische Dynamik" Fachbereich Chemie Universität Konstanz 78457 Konstanz Tel.: +49-(0)7531-882015 Fax: +49-(0)7531-883587 Email: thomas.exner-,-uni-konstanz.de ________________________________________________________________________________ From owner-chemistry@ccl.net Mon Dec 21 18:28:01 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim ~~ compchem.net" To: CCL Subject: CCL:G: G03 input file Message-Id: <-40952-091221164238-15788-v6lGafrV6RatJ+nivftnTA!=!server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=000e0cd3acf8595c78047b43f6fd Date: Mon, 21 Dec 2009 21:42:12 +0000 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim(a)compchem.net] --000e0cd3acf8595c78047b43f6fd Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Akoubeh I was wondering if you got my reply, in fact, I sent a reply more than one week ago. I couldn't see it in the CCL Archieve, may be it is blocked becuase it was containing MS document. Please, if you didn't recieve it, send to me on my email and I will forward it for you. Sincerely; M. Ibrahim On Tue, Dec 15, 2009 at 6:00 PM, dolkeen Zaft dolkeen::hotmail.com < owner-chemistry_-_ccl.net> wrote: > Dear Mr.M.IBRAHIM > > Thanks > I tried it and workd > > > I need your kind assistance to show me how to get the enthalpy of Formati= on > at 298 for a new compound : (CH3)4As2 using Gaussian 03 , as using the > procedures to obtain thermal properties of Liquid Arsenic not possible us= ing > G03 > > I succeeded to make best draw for compound using Gauss View anbd got all > necessary thermal properties such as Energy,Entropy as wellas Cv ,for > Methane it is available > > Is it possible toget complete calculation toget enthalpy for each compoun= ds > > > 4CH4+2As(liquid) =3D(Ch3)2As-As-(CH3)2 + 2H2 > > Need the gibbs ewnergy tojudge if reaction will be spontanious "as > intermediate product " > > Appreciating kind assistance > > O.Akoubeh > > > > ------------------------------ > > From: owner-chemistry::ccl.net > To: dolkeen::hotmail.com > Subject: CCL: G03 input file > Date: Mon, 14 Dec 2009 11:53:27 +0000 > > Dear Ossama > You can use the following obvious keywords: > Temperature=3DXXX=E1 Pressure=3DYYY > where XXX is the desired temperature in Kelvin1 and YYY is the desired > pressure in atmosphere. > Sincerely; > M. Ibrahim > > On Sat, Dec 12, 2009 at 10:33 AM, osama Tawfeeq Akoubeh dolkeen, > hotmail.com wrote: > > > Sent to CCL by: "osama Tawfeeq Akoubeh" [dolkeen^hotmail.com] > Hi > anyone know how to change the condition of generating thermodynamic > properties at other than STP : selected temperature and pressure > > > thanks > > > > -=3D This is automatically added to each message by the mailing script = =3D-
> > E-mail to subscribers: CHEMISTRY-x-ccl.net or use: > =E1 =E1 =E1http://www.ccl.net/cgi-bin/ccl/send_ccl_message > > E-mail to administrators: CHEMISTRY-REQUEST-x-ccl.net or use > =E1 =E1 =E1http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =E1 =E1 =E1http://www.ccl.net/chemistry/sub_unsub.shtml>
=E1 =E1 =E1http://www.ccl.net/spammers.txt> > > > > > -- > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1Mahmoud A. A. Ibrahim =E1 =E1 =E1 =E1 > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 Current Address > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 7.05, School of Chemistry, > =E1 =E1 =E1 =E1 =E1 =E1 =E1The University of Manchester, > =E1 =E1 =E1 =E1 Oxford Road, Manchester, M13 9PL, > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 United Kingdom. > > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1Home Address > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1Chemistry Department, > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 Faculty of Science, > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1Minia University, > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 Minia 61519, > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1Egypt. > > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 Contact Information > =E1 =E1 =E1 =E1 =E1 Email: m.ibrahim-x-compchem.net > =E1 =E1 =E1 =E1 =E1 =E1 =E1Website: www.compchem.net > =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 Fax No.: +20862342601 > > ------------------------------ > Windows Live: Friends get your Flickr, Yelp, and Digg updates when they > e-mail you. > --=20 Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim_-_compchem.net Website: www.compchem.net Fax No.: +20862342601 --000e0cd3acf8595c78047b43f6fd Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Akoubeh
I was wondering if you got my reply, in fact, I sent a repl= y more than one week ago. I couldn't see it in the CCL Archieve, may be= it is blocked becuase it was containing MS document.
Please, if you did= n't recieve it, send to me on my email and I will forward it for you. Sincerely;
M. Ibrahim

On Tue, Dec 15, = 2009 at 6:00 PM, dolkeen Zaft dolkeen::hotma= il.com <owner-chemistry_-_ccl.net> wrote:
Dear Mr.M.IBRAHIM
=A0
Thanks
I tried it and workd
=A0
=A0
I need your kind assistance to show me how to get the enthalpy of Formation= at 298 for a new compound : (CH3)4As2 using Gaussian 03 , as using the pro= cedures to obtain thermal properties of Liquid Arsenic not possible using G= 03
=A0
I succeeded to make best draw for compound using Gauss View anbd got= all necessary thermal properties such as Energy,Entropy as wellas Cv ,for = Methane it is available
=A0
Is it possible toget complete calculatio= n toget enthalpy for each compounds
=A0
4CH4+2As(liquid) =3D(Ch3)2As-As-(CH3)2 + 2H2
=A0
Need the gib= bs ewnergy tojudge if reaction will be spontanious "as intermediate pr= oduct "
=A0
Appreciating=A0 kind assistance
=A0
O.Akoubeh=


=A0
> From: owner-chemistry::cc= l.net
To: dolkeen::= hotmail.com
Subject: CCL: G03 input file
Date: Mon, 14 Dec 2009 1= 1:53:27 +0000

Dear Ossama
You can use the following obvious keywords:
Temperatu= re=3DXXX=E1 Pressure=3DYYY
where XXX is the desired temperature in Kelv= in1 and YYY is the desired pressure in atmosphere.
Sincerely;
M. Ibr= ahim

On Sat, Dec 12, 2009 at 10:33 AM, osama Tawfeeq Akoubeh dolkeen,hotmail.com <owner= -chemistry-x-ccl.net> wrote:

Sent to CCL by: "osama Ta= wfeeq Akoubeh" [dolkeen^hotmail.com]
Hi
anyone know how to change the condition of ge= nerating thermodynamic properties at other than STP : selected temperature = and pressure


thanks



-=3D This is automatically added to each mess= age by the mailing script =3D-<br


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=E1 =E1 =E1 = =E1 =E1 =E1 =E1 =E1 =E1Mahmoud A. A. Ibrahim =E1 =E1 =E1 =E1
=E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 Current Address
=E1 =E1 =E1 = =E1 =E1 =E1 =E1 =E1 7.05, School of Chemistry,
=E1 =E1 =E1 =E1 =E1 =E1 = =E1The University of Manchester,
=E1 =E1 =E1 =E1 Oxford Road, Manchester= , M13 9PL,
=E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 United Kingdom.<= br>
=E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1Home Address
=E1 =E1 =E1 = =E1 =E1 =E1 =E1 =E1 =E1Chemistry Department,
=E1 =E1 =E1 =E1 =E1 =E1 =E1= =E1 =E1 =E1 Faculty of Science,
=E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1= =E1 =E1Minia University,
=E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 = =E1 =E1 Minia 61519,
=E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1= =E1 =E1 =E1Egypt.

=E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 Contact Information
=E1 =E1 = =E1 =E1 =E1 Email: m.ibrahim-x-compchem.net
=E1 =E1 =E1 =E1 =E1 =E1 =E1Website: <= a href=3D"http://www.compchem.net/" target=3D"_blank">www.compchem.net<= br> =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 =E1 Fax No.: +20862342601
Windows Live: Friends get your Fli= ckr, Yelp, and Digg updates when they e-mail you.



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=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
=A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 Current Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 7.05, School of Chemistry,
=A0 =A0 =A0 =A0 =A0 =A0 =A0The Universi= ty of Manchester,
=A0 =A0 =A0 =A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0Home Address
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= Chemistry Department,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Faculty o= f Science,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Minia Univers= ity,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Minia 61519,
=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Egypt.

= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Contact Information
=A0 =A0 =A0= =A0 =A0 Email: m.ibrahim_-_compche= m.net
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=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Fax No.: +208623= 42601
--000e0cd3acf8595c78047b43f6fd--