From owner-chemistry@ccl.net Tue Jan 17 03:05:00 2006 From: "Mgr. Lubos Vrbka lubos.vrbka:_:uochb.cas.cz" To: CCL Subject: CCL: Heating Locally in MD Message-Id: <-30527-060117024753-6928-1dQNvUFPoxi2TC/DAAuBqg*_*server.ccl.net> X-Original-From: "Mgr. Lubos Vrbka" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-2; format=flowed Date: Tue, 17 Jan 2006 07:44:02 +0100 MIME-Version: 1.0 Sent to CCL by: "Mgr. Lubos Vrbka" [lubos.vrbka- -uochb.cas.cz] hi, > I am novice user here and would like to do some molecular dynamics calculation of an enzyme, with special requirement that only heating a part of the protein and freeze the rest. i.e., after minimizing and equilibrating the whole protein at 10K, only thermalize the active site of the enzyme to 300K. > > I am wondering which MD package could that. If possible, I prefer to free software such as TINKER. i think gromacs should be able to do that... and it is for free (GPL, iirc) as well. regards, lubos -- ..................................................... Mgr. Lubos Vrbka Center for Biomolecules and Complex Molecular Systems Institute of Organic Chemistry and Biochemistry Academy of Sciences of the Czech Republic Prague, Czech Republic http://www.molecular.cz/~vrbka ..................................................... From owner-chemistry@ccl.net Tue Jan 17 04:03:01 2006 From: "David van der Spoel spoel(0)xray.bmc.uu.se" To: CCL Subject: CCL: Heating Locally in MD Message-Id: <-30528-060117034806-4722-RZfS+yqzoSRBmiJ9sYbjVQ[A]server.ccl.net> X-Original-From: David van der Spoel Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 17 Jan 2006 08:47:31 +0100 MIME-Version: 1.0 Sent to CCL by: David van der Spoel [spoel|,|xray.bmc.uu.se] Charles Hu umchhu~~yahoo.com wrote: > Sent to CCL by: Charles Hu [umchhu]=[yahoo.com] > --0-1539825457-1137445232=:78507 > Content-Type: text/plain; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > > Dear CCLers, > > I am novice user here and would like to do some molecular dynamics calculation of an enzyme, with special requirement that only heating a part of the protein and freeze the rest. i.e., after minimizing and equilibrating the whole protein at 10K, only thermalize the active site of the enzyme to 300K. > > I am wondering which MD package could that. If possible, I prefer to free software such as TINKER. > > Thank you very much! > GROMACS can do T coupling and/or freezing on multiple user defined sets of atoms http://www.gromacs.org > > > > --------------------------------- > Yahoo! Photos – Showcase holiday pictures in hardcover > Photo Books. You design it and we’ll bind it! > --0-1539825457-1137445232=:78507 > Content-Type: text/html; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > >
Dear CCLers,

I am novice user here and would like to do some molecular dynamics calculation of an enzyme, with special requirement that only heating a part of the protein and freeze the rest. i.e., after minimizing and equilibrating the whole protein at 10K, only thermalize the active site of the enzyme to 300K. 

I am wondering which MD package could that. If possible, I prefer to free software such as TINKER.

Thank you very much!

>

Yahoo! Photos – Showcase holiday pictures in hardcover
> Photo Books. You design it and we’ll bind it! > --0-1539825457-1137445232=:78507--> > -- David. ________________________________________________________________________ David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 spoel[-]xray.bmc.uu.se spoel[-]gromacs.org http://xray.bmc.uu.se/~spoel ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From owner-chemistry@ccl.net Tue Jan 17 06:19:01 2006 From: "Goedele Roos groos++vub.ac.be" To: CCL Subject: CCL: reference of the original paper on counterpoise Message-Id: <-30529-060117050120-30325-ZK6daSDR12hn5Jbj7KQrHw|*|server.ccl.net> X-Original-From: Goedele Roos Date: Tue, 17 Jan 2006 10:10:39 +0100 (CET) Sent to CCL by: Goedele Roos [groos{=}vub.ac.be] THANK YOU ALL VERY MUCH Best regards Goedele >Sent to CCL by: Pedro Salvador [pedro.salvador:+:udg.es] >Dear Godele, > >This is what I got from ISI: > >*CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE >TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS* >Author(s): BOYS SF >, >*BERNARDI F* > > >Source: MOLECULAR PHYSICS 19 (4): 553-& 1970 >Document Type: Article >Language: English >*Cited References:* 5 > >*Times Cited:* 5336 > > >Publisher: TAYLOR & FRANCIS LTD, ONE GUNPOWDER SQUARE, LONDON EC4A 3DF, >ENGLAND >Subject Category: PHYSICS, ATOMIC, MOLECULAR & CHEMICAL >IDS Number: H3964 >ISSN: 0026-8976 > >Hope it helps, > >Pedro > >Goedele Roos groos_._vub.ac.be wrote: > >>Sent to CCL by: Goedele Roos [groos\a/vub.ac.be] >>Dear All, >>I've tried to find the titel and page numbers and abstract of this article >>Boys, S. F., Bernardi, F., Mol. Phys. 1970, 19, 553 >>But I can't find it... >>Can someone help me out? >> >>Thanks a lot, >>Goedele >> >>Drs. Goedele Roos >>Dienst Algemene Chemie (ALGC) >>Vrije Universiteit Brussel (VUB) >>Pleinlaan 2 >>B-1050 Brussels >>Tel: 0032-2-629 35 16 >>Fax: 0032-2-629 33 17> > > > Drs. Goedele Roos Dienst Algemene Chemie (ALGC) Vrije Universiteit Brussel (VUB) Pleinlaan 2 B-1050 Brussels Tel: 0032-2-629 35 16 Fax: 0032-2-629 33 17 From owner-chemistry@ccl.net Tue Jan 17 06:53:00 2006 From: "Petra Imhof petra.imhof-.-iwr.uni-heidelberg.de" To: CCL Subject: CCL: reference of the original paper on counterpoise Message-Id: <-30530-060117062247-5232-BXf4oXJGMLJqud5nvITAFA_._server.ccl.net> X-Original-From: Petra Imhof Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="utf-8" Date: Tue, 17 Jan 2006 11:42:54 +0100 MIME-Version: 1.0 Sent to CCL by: Petra Imhof [petra.imhof#%#iwr.uni-heidelberg.de] Dear list, Molecular Physics has a couple of famous papers in a more recent volume.. The Boys and Bernardi paper is among them. It can be found in Mol. Phys. 100 (2002) 65-73 Abstract: A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that these new features can give a strong reduction in the error of the interaction energy, and they seem to be particularly suitable for computations in the important region near the minimum energy. It has been generally accepted that this problem is dominated by unresolved difficulties and the relation of the new methods to these apparent difficulties is analysed here. Regards, Petra From owner-chemistry@ccl.net Tue Jan 17 07:28:00 2006 From: "Roger Kevin Robinson r.robinson[-]imperial.ac.uk" To: CCL Subject: CCL:G: g3 Theory Message-Id: <-30531-060117070957-30251-ar9tBHsI5oWy8YJEwBLwzw ~~ server.ccl.net> X-Original-From: Roger Kevin Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 17 Jan 2006 12:07:38 +0000 MIME-Version: 1.0 Sent to CCL by: Roger Kevin Robinson [r.robinson/a\imperial.ac.uk] Hi, Im trying to calculate the enthalpy of formation of methnae using G3 theory as a test case. Everything seems to be going well until the MP2(full)/G3large calculation in step 4 (J.Chem.Phys.,Vol. 109,No. 18 8 November 1998). I have downloaded the g3large basis set off this website - http://chemistry.anl.gov/compmat/g3theory.htm. Basiscally if i try and run this calculation Gaussian crashes. This is the output i get in the console windown **** Segmentation fault! Fault address: 0x3ec00001c03 Fault address is 4312044526595 bytes above the nearest valid mapping boundary, which is at 0x61e4000. You can obtain a view of your program's memory map at the time of the crash by rerunning with the F90_DUMP_MAP environment variable set to a non-empty string. and this is what it says in the outfile. Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.625650 0.625650 0.625650 3 1 0 -0.625650 -0.625650 0.625650 4 1 0 -0.625650 0.625650 -0.625650 5 1 0 0.625650 -0.625650 -0.625650 --------------------------------------------------------------------- Rotational constants (GHZ): 160.1323831 160.1323831 160.1323831 General basis read from cards: (5D, 7F) End of file reading basis center. Error termination via Lnk1e in /opt/gaussian03/g03/l301.exe at Tue Jan 17 07:51 :09 2006. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 and this is my input %chk=Step4e.chk %mem=10MW %nproc=1 # rmp2/gen geom=connectivity Thingy 0 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 H 1 B4 4 A3 2 D2 B1 1.08365759 B2 1.08365759 B3 1.08365759 B4 1.08365759 A1 109.47122063 A2 109.47122063 A3 109.47122063 D1 -120.00000000 D2 -120.00000000 1 2 1.0 3 1.0 4 1.0 5 1.0 2 3 4 5 -H 0 S 3 1.00 0.3386500000D+02 0.2549380000D-01 0.5094790000D+01 0.1903730000D+00 0.1158790000D+01 0.8521610000D+00 S 1 1.00 0.3258400000D+00 0.1000000000D+01 Rest of g3large basis set. Am i using the gen keyword wrong ? Does anyone have any ideas why it may be crashing. Any help would be appreciated. Thanks Roger From owner-chemistry@ccl.net Tue Jan 17 08:21:01 2006 From: "Roger Kevin Robinson r.robinson]![imperial.ac.uk" To: CCL Subject: CCL:G: g3 Theory Message-Id: <-30532-060117081931-777-FTtaKQ2a6xfrUo7w0B13iA:server.ccl.net> X-Original-From: Roger Kevin Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 17 Jan 2006 13:19:10 +0000 MIME-Version: 1.0 Sent to CCL by: Roger Kevin Robinson [r.robinson . imperial.ac.uk] Hi guys, I put a blank line in at the end of the input file as suggested by several people and it worked. Thanks Roger Roger Kevin Robinson r.robinson[-]imperial.ac.uk wrote: >Sent to CCL by: Roger Kevin Robinson [r.robinson/a\imperial.ac.uk] >Hi, > > Im trying to calculate the enthalpy of formation of methnae using G3 >theory as a test case. > >Everything seems to be going well until the MP2(full)/G3large >calculation in step 4 (J.Chem.Phys.,Vol. 109,No. 18 8 November 1998). > >I have downloaded the g3large basis set off this website - >http://chemistry.anl.gov/compmat/g3theory.htm. > >Basiscally if i try and run this calculation Gaussian crashes. > >This is the output i get in the console windown > >**** Segmentation fault! Fault address: 0x3ec00001c03 > >Fault address is 4312044526595 bytes above the nearest valid >mapping boundary, which is at 0x61e4000. > >You can obtain a view of your program's memory map at >the time of the crash by rerunning with the F90_DUMP_MAP >environment variable set to a non-empty string. > >and this is what it says in the outfile. > > Stoichiometry CH4 > Framework group TD[O(C),4C3(H)] > Deg. of freedom 1 > Full point group TD NOp 24 > Largest Abelian subgroup D2 NOp 4 > Largest concise Abelian subgroup D2 NOp 4 > Standard orientation: > --------------------------------------------------------------------- > Center Atomic Atomic Coordinates (Angstroms) > Number Number Type X Y Z > --------------------------------------------------------------------- > 1 6 0 0.000000 0.000000 0.000000 > 2 1 0 0.625650 0.625650 0.625650 > 3 1 0 -0.625650 -0.625650 0.625650 > 4 1 0 -0.625650 0.625650 -0.625650 > 5 1 0 0.625650 -0.625650 -0.625650 > --------------------------------------------------------------------- > Rotational constants (GHZ): 160.1323831 160.1323831 160.1323831 > General basis read from cards: (5D, 7F) > End of file reading basis center. > Error termination via Lnk1e in /opt/gaussian03/g03/l301.exe at Tue Jan >17 07:51 >:09 2006. > Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. > File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 >Scr= > 1 > >and this is my input > >%chk=Step4e.chk >%mem=10MW >%nproc=1 ># rmp2/gen geom=connectivity > >Thingy > >0 1 > C > H 1 B1 > H 1 B2 2 A1 > H 1 B3 3 A2 >2 D1 > H 1 B4 4 A3 >2 D2 > > B1 1.08365759 > B2 1.08365759 > B3 1.08365759 > B4 1.08365759 > A1 109.47122063 > A2 109.47122063 > A3 109.47122063 > D1 -120.00000000 > D2 -120.00000000 > > 1 2 1.0 3 1.0 4 1.0 5 1.0 > 2 > 3 > 4 > 5 > >-H 0 > S 3 1.00 > 0.3386500000D+02 0.2549380000D-01 > 0.5094790000D+01 0.1903730000D+00 > 0.1158790000D+01 0.8521610000D+00 > S 1 1.00 > 0.3258400000D+00 0.1000000000D+01 >Rest of g3large basis set. > >Am i using the gen keyword wrong ? Does anyone have any ideas why it may >be crashing. > >Any help would be appreciated. > >Thanks Roger> > > > > From owner-chemistry@ccl.net Tue Jan 17 11:13:01 2006 From: "Peter Knowles knowles**molpro.net" To: CCL Subject: CCL: Molpro workshop, Tokyo, May 15-16 2006 Message-Id: <-30533-060117052226-31702-/f/mhiPTa6J8MRNGKT78Eg{=}server.ccl.net> X-Original-From: "Peter Knowles" Sent to CCL by: "Peter Knowles" [knowles=molpro.net] Dear colleague, http://www.molpro.net/workshops/tokyo06 A two-day training workshop on the quantum chemistry software package Molpro will be held in central Tokyo on 15th-16th May, immediately before the ICQC Satellite meeting 'Chemical Accuracy and Beyond'. The workshop will be given by Peter Knowles and Hans-Joachim Werner, and will be hosted by HIT Corporation Ltd. The workshop is aimed at those who already have a reasonable working knowledge and experience of quantum chemical calculations, although not necessarily using Molpro. Basic knowlege of Linux and a text editor such as vi or emacs is required. It is strongly recommended that participants bring their own laptop computer with a reasonably up to date common linux distribution installed (SuSE 9.x and 10.x are known to work); in that case, we will help to install all necessary additional software, including Molpro. For those who cannot bring such a machine, shared workstations or server login access will be provided. The workshop will also make use of HIT's clustered HPC server facility. The workshop will start with an introduction to the use of Molpro for electronic structure calculations using a large variety of methods. It will consist predominantly of hands-on practical sessions with exercises for input preparation, geometry optimization, frequency calculations, thermodynamic properties, basis set extrapolation, excited state calculations, molecular properties, and visualization. These sessions will be supported by brief presentations that outline the underlying theoretical methods. The lectures and exercises will cover Hartree-Fock (HF) and density functional theory (DFT), coupled cluster (CC) methods, multiconfiguration self-consistent field methods (MCSCF, CASSCF), and multireference electron correlation methods (CASPT2, MRCI, MR-ACPF). Particular emphasis will be given to new local electron correlation methods with density fitting (DF-LMP2, DF-LMP2-F12, DF-LCCSD(T)) which will be available in Molpro 2006.1. The use of such high-level methods in QM/MM studies of enzymes will be demonstrated and the current possibilities and limitations be discussed. Thanks to the generous support of HIT, there is no registration fee, but those intending to participate should register as early as possible, as places are strictly limited. No arrangements have been made for accommodation, and participants are responsible for organizing this independently. For full details, please see the web pages at http://www.molpro.net/workshops/tokyo06 Regards, Peter Knowles and Hans-Joachim Werner -- Prof. Peter J. Knowles School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK WWW http://www.cardiff.ac.uk/chemy/staff/knowles.html From owner-chemistry@ccl.net Tue Jan 17 12:30:01 2006 From: "Jose M. Cabrera-Trujillo jmct*axtel.net" To: CCL Subject: CCL: Heating Locally in MD Message-Id: <-30534-060117112414-21714-7X3mI039ezNMxSQPXzO0kw[a]server.ccl.net> X-Original-From: "Jose M. Cabrera-Trujillo" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 17 Jan 2006 09:30:43 -0600 MIME-Version: 1.0 Sent to CCL by: "Jose M. Cabrera-Trujillo" [jmct|*|axtel.net] Check the stochastic dynamics part of gromos96, which you can get from http://www.igc.ethz.ch/gromos/ Hope this help! Regards, Jos'e David van der Spoel spoel(0)xray.bmc.uu.se wrote: > Sent to CCL by: David van der Spoel [spoel|,|xray.bmc.uu.se] > Charles Hu umchhu~~yahoo.com wrote: > >>Sent to CCL by: Charles Hu [umchhu]=[yahoo.com] >>--0-1539825457-1137445232=:78507 >>Content-Type: text/plain; charset=iso-8859-1 >>Content-Transfer-Encoding: 8bit >> >>Dear CCLers, >> >>I am novice user here and would like to do some molecular dynamics calculation of an enzyme, with special requirement that only heating a part of the protein and freeze the rest. i.e., after minimizing and equilibrating the whole protein at 10K, only thermalize the active site of the enzyme to 300K. >> >>I am wondering which MD package could that. If possible, I prefer to free software such as TINKER. >> >>Thank you very much! >> > > GROMACS can do T coupling and/or freezing on multiple user defined sets > of atoms > http://www.gromacs.org > > >> >> >>--------------------------------- >>Yahoo! Photos – Showcase holiday pictures in hardcover >> Photo Books. You design it and we’ll bind it! >>--0-1539825457-1137445232=:78507 >>Content-Type: text/html; charset=iso-8859-1 >>Content-Transfer-Encoding: 8bit >> >>
Dear CCLers,

I am novice user here and would like to do some molecular dynamics calculation of an enzyme, with special requirement that only heating a part of the protein and freeze the rest. i.e., after minimizing and equilibrating the whole protein at 10K, only thermalize the active site of the enzyme to 300K. 

I am wondering which MD package could that. If possible, I prefer to free software such as TINKER.

Thank you very much!

>>

Yahoo! Photos – Showcase holiday pictures in hardcover
>>Photo Books. You design it and we’ll bind it! >>--0-1539825457-1137445232=:78507--> >> > > > -- Dr. Jos'e M. Cabrera-Trujillo Facultad de Ciencias Universidad Aut'onoma de San Luis Potos'i 78290 San Luis Potos'i, SLP MX Phone: +52 (444) 826-2488 Fax: +52 (444) 826-2321 E-mail: cabrera]-[fciencias.uaslp.mx http://galia.fc.uaslp.mx/~cabrera/ --- jmct]-[axtel.net From owner-chemistry@ccl.net Tue Jan 17 13:50:00 2006 From: "Elaine Meng meng],[cgl.ucsf.edu" To: CCL Subject: CCL: Questions on the protonations of a HIV-1 protease (1aaq) Message-Id: <-30535-060117134128-29689-buP2tiyDcTYim3lp9OSojw!=!server.ccl.net> X-Original-From: Elaine Meng Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Tue, 17 Jan 2006 10:01:46 -0800 Mime-Version: 1.0 (Apple Message framework v746.2) Sent to CCL by: Elaine Meng [meng,,cgl.ucsf.edu] Hi Guosheng, This paper may be useful. There is a short discussion of the active site Asp residues in HIV-1 protease (p. 714). Li H, Robertson AD, Jensen JH. Very fast empirical prediction and rationalization of protein pKa values. Proteins. 2005 Dec 1;61(4):704-21. PMID: 16231289 Also, in simulations, people have often protonated one of the active site Asp residues. AMBER, for example, includes an ASH residue that could be used in this case. I don't have a specific reference, but you could just search in PubMed for simulation studies on HIV1PR to see what others have done. ----- Elaine C. Meng, Ph.D. meng::cgl.ucsf.edu UCSF Computer Graphics Lab and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco http://www.cgl.ucsf.edu/home/meng/index.html On Jan 16, 2006, at 1:17 PM, Guosheng Wu wu_guosheng2002%%yahoo.com wrote: > Sent to CCL by: Guosheng Wu [wu_guosheng2002[*]yahoo.com] > Dear listers, > > I am puzzled in assigning protonation states for some HIV-1 > protease complexes, and 1aaq(pdb code) > is a typical complex of many structures. > >> From this structure, one can see all of the 5 oxygen atoms (from >> Asp 25 & Asp 125, and ligand OH) > are very close to each other(2.7~3.1), and almost in the same > plane. Also each of the Gly 27 is > not far away(about 3.3 Angstrom) from the Asp 25, although the > angle of H-bond is not very good > (the Xray resolution is 2.5 Angstrom, exp. done in 1992; only one > water is given, but not close to > this part). > > Since the OO contact between Asp 25 and Asp 125 is 2.5 Angstrom, > which is about the distance of OO > in H5O2+ ion(2.4), one would like to assign a proton between them. > However, it seems very > difficulty to rationalize other polar interactions. > > One possible explanation may have something to do with quantum > effect, which may lead to some > modifications over the hybridization of the ligand Oxygen atom, as > well as some of the C-O-H bond > angles. Certainly, some kind of minimizations may be able to help > on some directions, but it > seems to me typical current force field would have trouble for this > case. > > I wonder if you have done any study on this special complex, or > similar cases (actually many pdb > structures are like this one). I would really appreciate if you > could share some of your insights > with me. > > Best regards, > Guosheng From owner-chemistry@ccl.net Tue Jan 17 14:24:01 2006 From: "Ryan R Wixom gp.wixom a gmail.com" To: CCL Subject: CCL: making pseudopotentials with fhi98PP Message-Id: <-30536-060117125636-8918-bPdEiyivBuvN12kTtlHXrA-.-server.ccl.net> X-Original-From: "Ryan R Wixom" Sent to CCL by: "Ryan R Wixom" [gp.wixom||gmail.com] I wonder if any of you CCL'ers are adept at making and testing pseudopotentials with the fhi98PP code. If so, and you are willing to help me, or at least give me some suggestions I would greatly appreciate it. Feel free to contact me off list. I'm trying to make an Erbium PP. It seems rather difficult. I have had good luck with easier elements... such as Silicon, but what I get for Erbium is pure rubish. Cheers, Ryan Wixom gp.wixom()gmail.com From owner-chemistry@ccl.net Tue Jan 17 20:08:01 2006 From: "Abrash, Samuel sabrash[-]richmond.edu" To: CCL Subject: CCL:G: Difference Between Two Different Types of Failure to Converge Message-Id: <-30537-060117125636-1234-kv3W9qeHB1aDOlGaKk9M+w::server.ccl.net> X-Original-From: "Abrash, Samuel" Date: Tue, 17 Jan 2006 16:08:17 -0500 Sent to CCL by: "Abrash, Samuel" [sabrash(a)richmond.edu] Hi CCL Folks! I need some help understanding the difference between two different types of termination because of failure to converge. The first is the one I understand best. In this case, the optimization is set to run a maxiumum number of Berny cycles, and after the full number of allowed cycles (in my case 100), one or more of the four convergence criteria is unfulfilled. For this type of problem I have a pretty good idea of what to do. 1) Look at the output file to see if the structures are physically reasonable and moving toward convergence. 2a) If yes, just continue the job 2b) If no, try a different set of initial conditions, or modify the theory as needed. (Lots of options depending on the situation.) The second type of case is one where the failure to converge comes not on the final Berny cycle but on an early one. Here are the input file and the portion of the output file indicating the type of convergence failure for one of these jobs: Input: %chk=/home/saabrash/C2H2TCalcs/cyclopropanetrismethylene+_1.chk %mem=12mw # UHF/3-21G OPT=(calcall, maxcycle=100) SCF=qc cyclopropanetrismethylene cation PBEPBE/aug-cc-pVDZ init geom arguslab low symm 1 2 C -0.317858 1.277419 0.119868 C -0.287771 2.616099 0.000000 C 0.643137 0.346751 0.202150 C 2.040557 0.274690 0.000000 C -0.694918 -0.054486 -0.097643 C -1.569659 -1.098761 0.000000 H 0.676927 3.142444 -0.048150 H -1.227851 3.185096 -0.049928 H 2.597937 1.169980 -0.312708 H 2.570431 -0.676665 0.155427 H -1.248715 -2.043628 0.462842 H -2.595146 -0.994986 -0.384198 --link1-- %chk=/home/saabrash/C2H2TCalcs/cyclopropanetrismethylene+_1.chk %mem=12mw # UHF/6-31G Opt=(ReadFC, maxcycle=100) guess=read geom=allcheck scf=qc --link1-- %chk=/home/saabrash/C2H2TCalcs/cyclopropanetrismethylene+_1.chk %mem=15mw # UPBEPBE/aug-cc-pVDZ Opt=(ReadFC, maxcycle=100) guess=read geom=allcheck --link1-- %chk=/home/saabrash/C2H2TCalcs/cyclopropanetrismethylene+_1.chk %mem=15mw # UPBEPBE/aug-cc-pVDZ Opt=(rcfc, maxcycle=100) geom=allcheck --link1-- %chk=/home/saabrash/C2H2TCalcs/cyclopropanetrismethylene+_1.chk %mem=15mw # UPBEPBE/aug-cc-pVDZ Freq guess=read geom=allcheck The job runs successfully for the two UHF jobs. Then on the second Berny cycle of the UPBEPBE/aug-cc-pVDZ there is a failure to converge. The full output for the second cycle is: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004030705 RMS 0.001018805 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.84D-01 RLast= 1.76D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00363 0.00457 0.00637 0.00716 0.00970 Eigenvalues --- 0.01542 0.03555 0.03561 0.03740 0.08693 Eigenvalues --- 0.09833 0.09905 0.11931 0.11966 0.12082 Eigenvalues --- 0.15236 0.15836 0.16085 0.33837 0.33897 Eigenvalues --- 0.37796 0.40451 0.40476 0.40507 0.40534 Eigenvalues --- 0.40557 0.42351 0.42412 0.47209 0.49435 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.49095729D-05. Quartic linear search produced a step of 0.03710. Iteration 1 RMS(Cart)= 0.00420970 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 0.00137 -0.00069 0.00371 0.00302 2.63635 R2 2.65714 0.00191 0.00154 0.00325 0.00479 2.66192 R3 2.72881 0.00062 0.00278 -0.00162 0.00116 2.72997 R4 2.07080 0.00174 0.00171 0.00319 0.00491 2.07571 R5 2.07026 0.00186 0.00172 0.00341 0.00513 2.07539 R6 2.63334 0.00137 -0.00069 0.00370 0.00301 2.63635 R7 2.72882 0.00062 0.00278 -0.00163 0.00116 2.72997 R8 2.07080 0.00174 0.00171 0.00319 0.00491 2.07571 R9 2.07026 0.00186 0.00172 0.00341 0.00513 2.07539 R10 2.55046 0.00403 -0.00217 0.01109 0.00891 2.55937 R11 2.06913 0.00170 0.00168 0.00298 0.00466 2.07379 R12 2.06913 0.00170 0.00168 0.00298 0.00466 2.07379 A1 2.56260 0.00008 -0.00069 0.00018 -0.00051 2.56210 A2 2.65828 0.00019 0.00043 0.00084 0.00127 2.65956 A3 2.10190 -0.00016 0.00002 -0.00138 -0.00136 2.10054 A4 2.10755 0.00022 0.00019 0.00124 0.00143 2.10897 A5 2.07374 -0.00006 -0.00021 0.00014 -0.00007 2.07367 A6 2.56260 0.00008 -0.00069 0.00018 -0.00050 2.56210 A7 2.65829 0.00019 0.00043 0.00083 0.00127 2.65956 A8 2.10189 -0.00016 0.00002 -0.00138 -0.00136 2.10054 A9 2.10755 0.00022 0.00019 0.00124 0.00143 2.10898 A10 2.07374 -0.00006 -0.00021 0.00014 -0.00007 2.07367 A11 2.63309 -0.00027 0.00025 -0.00101 -0.00077 2.63233 A12 2.63309 -0.00027 0.00025 -0.00102 -0.00077 2.63233 A13 2.10983 0.00000 0.00017 -0.00111 -0.00094 2.10889 A14 2.10983 0.00000 0.00017 -0.00111 -0.00094 2.10889 A15 2.06352 0.00001 -0.00034 0.00223 0.00189 2.06541 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 Item Value Threshold Converged? Maximum Force 0.004031 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.010397 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-5.395842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.237228 0.763057 -0.028393 2 6 0 -0.534705 2.125159 -0.078167 3 6 0 0.767704 -0.223151 0.013368 4 6 0 2.135799 -0.495591 0.032816 5 6 0 -0.618580 -0.629581 0.017521 6 6 0 -1.567594 -1.595472 0.044403 7 1 0 0.272986 2.869305 -0.098334 8 1 0 -1.576033 2.473585 -0.097891 9 1 0 2.865548 0.325046 0.009436 10 1 0 2.503343 -1.529786 0.071622 11 1 0 -1.289422 -2.656312 0.083505 12 1 0 -2.633950 -1.336829 0.027627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.00000 0 1.148793 -1.871634 0.000001 5 6 0 -0.876500 -0.000009 -0.000001 6 6 0 -2.230861 -0.000022 0.000000 7 1 0 2.245813 1.817045 -0.000012 8 1 0 0.667953 2.859072 0.000009 9 1 0 2.245853 -1.816996 0.000015 10 1 0 0.668017 -2.859059 -0.000011 11 1 0 -2.793270 -0.942353 0.000002 12 1 0 -2.793287 0.942299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1801422 3.8590844 2.0066012 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 192 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 192 basis functions, 324 primitive gaussians, 204 cartesian basis functio ns 21 alpha electrons 20 beta electrons nuclear repulsion energy 186.6386459511 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D჌ NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 Initial guess read from the read-write file: Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 0.8964 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 85 forward-backward iterations Rare condition: small coef for last iteration: -0.666D-15 EnCoef did 5 forward-backward iterations Rare condition: small coef for last iteration: 0.222D-15 EnCoef did 6 forward-backward iterations Rare condition: small coef for last iteration: 0.000D჌ EnCoef did 7 forward-backward iterations Rare condition: small coef for last iteration: 0.000D჌ Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 1 Erem= -223.464925078448 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.432D-15 Matrix for removal 1 Erem= -225.612036927259 Crem= 0.000D჌ EnCoef did 48 forward-backward iterations Matrix for removal 2 Erem= -230.056216034563 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.444D-15 Matrix for removal 1 Erem= -230.957780613922 Crem= 0.000D჌ EnCoef did 48 forward-backward iterations Matrix for removal 3 Erem= -231.371944287973 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 6 Erem= -231.413745729862 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 1 Erem= -231.416133716719 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 13 Erem= -231.418900867161 Crem= 0.000D჌ EnCoef did 59 forward-backward iterations Matrix for removal 18 Erem= -231.419070999074 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.444D-15 Matrix for removal 11 Erem= -231.419112348980 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.419148641413 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.418778276146 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 9 Erem= -231.419169067006 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.554D-15 Matrix for removal 19 Erem= -231.418942288017 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 14 Erem= -231.419290263368 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.419107556261 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 11 Erem= -231.420445394300 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 19 Erem= -231.419071776551 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 12 Erem= -231.420604168141 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 19 Erem= -231.419149178448 Crem= 0.000D჌ Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 13 Erem= -231.420647898230 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.111D-14 Matrix for removal 19 Erem= -231.418949995443 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 17 Erem= -231.420648694361 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.111D-15 Matrix for removal 19 Erem= -231.419096135031 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 9 Erem= -231.420657719207 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.419104154891 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 14 Erem= -231.420671893769 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.419081387961 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 19 Erem= -231.420658305176 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.111D-15 Matrix for removal 19 Erem= -231.419145661317 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -231.420673187415 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.444D-15 Matrix for removal 19 Erem= -231.418960715007 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 16 Erem= -231.420675973150 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.444D-15 Matrix for removal 19 Erem= -231.419021266252 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 16 Erem= -231.420681296646 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.444D-15 Matrix for removal 19 Erem= -231.419335961191 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420587572061 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.440D-15 Matrix for removal 19 Erem= -231.418544675637 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 11 Erem= -231.420684293649 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.419477236327 Crem= 0.000D჌ Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420534345081 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.442D-15 Matrix for removal 19 Erem= -231.418796677540 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 10 Erem= -231.419651241752 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.111D-15 Matrix for removal 19 Erem= -231.419280599829 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420608902185 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.221D-15 Matrix for removal 19 Erem= -231.418906193179 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 19 Erem= -231.420586795007 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 19 Erem= -231.419285531894 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 12 Erem= -231.420684711108 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.221D-15 Matrix for removal 19 Erem= -231.418892731624 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 19 Erem= -231.420585363376 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.419289049853 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 14 Erem= -231.420702235767 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.331D-15 Matrix for removal 19 Erem= -231.418882803565 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 19 Erem= -231.420581194769 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 19 Erem= -231.419299060760 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 13 Erem= -231.420723664654 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.441D-15 Matrix for removal 19 Erem= -231.418855077350 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 12 Erem= -231.420727388183 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 19 Erem= -231.419324576409 Crem= 0.000D჌ Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420570563941 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.110D-15 Matrix for removal 19 Erem= -231.418780647653 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 11 Erem= -231.420730549360 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.419384341437 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420545387770 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.665D-15 Matrix for removal 19 Erem= -231.419018218195 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 18 Erem= -231.420693067494 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.444D-15 Matrix for removal 19 Erem= -231.419466794992 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420508813558 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.665D-15 Matrix for removal 19 Erem= -231.419030539317 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 18 Erem= -231.420688269172 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.777D-15 Matrix for removal 19 Erem= -231.419448841266 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420516657136 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.440D-15 Matrix for removal 19 Erem= -231.418503747344 Crem= 0.000D჌ EnCoef did 15 forward-backward iterations Matrix for removal 13 Erem= -231.420736420738 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.111D-15 Matrix for removal 19 Erem= -231.419515644416 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420488445027 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.220D-15 Matrix for removal 19 Erem= -231.418673619125 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 9 Erem= -231.420739298607 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.222D-15 Matrix for removal 18 Erem= -231.420515847041 Crem= 0.000D჌ Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.419453081651 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.144D-14 Matrix for removal 19 Erem= -231.419131280349 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420653956973 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.222D-15 Matrix for removal 19 Erem= -231.419031179958 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 18 Erem= -231.420688123736 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.666D-15 Matrix for removal 18 Erem= -231.420517077761 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.419447848080 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.666D-15 Matrix for removal 19 Erem= -231.419123693065 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420655788332 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.111D-15 Matrix for removal 19 Erem= -231.419006604895 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 12 Erem= -231.420741474519 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 19 Erem= -231.419483006932 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420501705978 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.221D-15 Matrix for removal 19 Erem= -231.418891457091 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 19 Erem= -231.420584815358 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.222D-15 Matrix for removal 19 Erem= -231.419290379712 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -231.420697653495 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.662D-15 Matrix for removal 19 Erem= -231.418878558166 Crem= 0.000D჌ EnCoef did 6 forward-backward iterations Matrix for removal 19 Erem= -231.420579763623 Crem= 0.000D჌ Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.419302558715 Crem= 0.000D჌ Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -231.420741463049 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D჌ Matrix for removal 19 Erem= -231.418842382202 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 12 Erem= -231.420745177864 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.111D-14 Matrix for removal 19 Erem= -231.419335069289 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420566191137 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.220D-15 Matrix for removal 19 Erem= -231.418736422553 Crem= 0.000D჌ EnCoef did 14 forward-backward iterations Matrix for removal 16 Erem= -231.420746777662 Crem= 0.000D჌ Rare condition: small coef for last iteration: -0.444D-15 Matrix for removal 19 Erem= -231.419414870194 Crem= 0.000D჌ EnCoef did 100 forward-backward iterations Matrix for removal 18 Erem= -231.420532350979 Crem= 0.000D჌ >>>>>>>>>> Convergence criterion not met. SCF Done: E(UPBE-PBE) = -231.418804396 A.U. after 129 cycles Convg = 0.3553D-03 -V/T = 2.0061 S**2 = 0.7575 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Convergence failure -- run terminated. Error termination via Lnk1e in /usr/global/g03/l502.exe at Thu Dec 29 17:09:52 2005. Job cpu time: 0 days 4 hours 5 minutes 9.7 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 So I have two questions: 1) Is this a failure in geometric convergence, convergence of the integrals or what? I really don't understand WHAT it is that isn't converging. 2) What types of remedies are available when this occurs? If you saw this in one of your jobs what would you do next? Thanks, and once again I appreciate your help. Best, Sam