Gaussian Density Matrix Is Not Changing But Iis Error
Date: Tue, 28 Nov 2006 18:02:00 +0100 Sent to CCL by: Eric Breynaert [eric.breynaert_._biw.kuleuven.be] Thanks for the suggestions. I'm giving an overview below. 1/ - SCF=qc will probably solve the problem, albeit at a cost - Change the SCF converger to either SD, Quadratic or Fermi 2/ - lower the symmetry of optimize with and optimize with the "nosymm" keyword I solved the problem using a variation on the first suggestion. Normally the scf took less than 80 cycles to converge. So i used scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromise between using scf=qc and optimisation speed. In the case of the DIIS error the scf always took more than 100 cycles before the error, so by adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode. Regards, Eric u wrote: Sent to CCL by: "Eric Breynaert" [Eric.breynaert]=[biw.kuleuven.be] Hello all, I'm trying to optimize a transition metal structure using DFT ub3lyp LANL2DZ basisset for the metal center , 6-31G(d) for all other elements o.a. O, H, C, S, .... In most cases the optimisation succeeds. But sometimes g03 generates the following error after about 20 to 80 steps in the optimisation. Density matrix is not changing but DIIS error= 2.02D-05 CofLast= 3.35D-01. The SCF is confused. I've already btried different approaches to get arround this but nothing has succeeded. For example, recalculating force constants on the geometry obtained 1 or 2 steps before the error. Forcing g03 to make a new guess at every step of the optimisation using guess=(mix,always). Has anyone encountered such a problem before, or do you know a solution to it ? Thanks, Kind Regards, Eric-- Eric Breynaert Labo voor Colloïdchemie Kasteelpark Arenberg 23 B-3001 Leuven Tel: +3216321457 Fax: +3216321998 Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
this problem in many body files I am getting the error in Gaussian 03 .The error is " The SCF is confused."? The error is Density matrix is not changing but DIIS error= 1.35D-02 CofLast= 3.25D-02. The SCF is confused. Error termination via Lnk1e in C:\G03W\l502.exe at Sat Nov 08 18:21:40 2014. Job cpu time: 0 days 0 hours 43 minutes 7.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 2 Scr= 1 My input file path is %mem=512mb # pbepbe/6-311+g(d) massage scf=(qc,maxcycle=4096)test Please help me how to overcome this thank you. Topics Computational Physics × 383 Questions 44,537 Followers Follow Gaussian (Software) × 767 http://www.ccl.net/chemistry/resources/messages/2006/11/28.011-dir/ Questions 305 Followers Follow Nov 12, 2014 Share Facebook Twitter LinkedIn Google+ 0 / 0 All Answers (4) Hamad R. Jappor · University of Babylon this error appear because pbepbe required fitting set in some cases to overcome this error use fitting set SVP or TZVP or QZV or any other fitting set, you can find another fitting sets in guessveiw if you active this option if you chose pbepbe after the basis https://www.researchgate.net/post/Can_any_body_help_me_how_to_overcome_this_problem_in_many_body_files_I_am_getting_the_error_in_Gaussian_03_The_error_is_The_SCF_is_confused set windows Nov 13, 2014 Venkatesan Ragavendran · Sri Chandrasekharendra Saraswathi Viswa Mahavidyalaya University HI, I think that your method does not suits your molecule. May be you can try the same with different combination sets. Nov 15, 2014 Ravinder Suresh Konda · The Institute of Science, Mumbai thank you venkatesan Ragavendran sir but all files are with same method but some files are not running Nov 15, 2014 Kapil Dhaka · Technion - Israel Institute of Technology Dear Ravinder, Possible solutions of convergence failure in gaussian 1) SCF=qc will probably solve the problem, albeit at a cost. Change the SCF converger to either SD, Quadratic or Fermi 2) lower the symmetry of optimize with and optimize with the "nosymm" keyword A variation on the first suggestion. Normally the scf took less than 80 cycles to converge. So i used scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromise between using scf=qc and optimisation speed. In the case of the DIIS error the scf always took more than 100 cycles before the error, so by adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode. I think it will work. Best wishes Kapil Dhaka Nov 16, 2014 Can you help by adding an answer? Add your answer Question followers (6) Kapil Dhaka Technion - Israel Institute of Tec
Please note that Internet Explorer version 8.x will not be supported as of January 1, 2016. Please refer to this blog post for more information. Close ScienceDirectSign inSign in using your ScienceDirect http://www.sciencedirect.com/science/article/pii/S0076539208609546 credentialsUsernamePasswordRemember meForgotten username or password?Sign in via your institutionOpenAthens loginOther institution loginHelpJournalsBooksRegisterJournalsBooksRegisterSign inHelpcloseSign in using your ScienceDirect credentialsUsernamePasswordRemember meForgotten username or password?Sign in via your institutionOpenAthens loginOther institution login Purchase Help Direct export Export file RIS(for EndNote, Reference Manager, ProCite) BibTeX Text RefWorks Direct Export Content Citation Only Citation and Abstract Advanced search JavaScript is disabled on your browser. Please enable JavaScript gaussian density to use all the features on this page. JavaScript is disabled on your browser. Please enable JavaScript to use all the features on this page. This page uses JavaScript to progressively load the article content as a user scrolls. Click the View full text link to bypass dynamically loaded article content. View full text Mathematics in Science and EngineeringVolume 22, 1965, Pages 319–419Optimal Control SystemsEdited By gaussian density matrix A.A. Fel'Dbaum CHAPTER VI. Optimal Systems with Active Information StorageAvailable online 27 June 2014Publisher SummaryThe chapter presents a discussion on optimal systems with active information storage. The chapter presents a block diagram of a closed-loop automatic control system. In the closed-loop scheme depicted, processes are possible, which do not have an analog in the open-loop systems. Control actions are necessary not only for studying the object, but also for bringing it to the required behavior. Therefore, in the scheme of the mentioned figure the control actions must bear a “dual” character. They must be investigators to a known degree, but also directors to a known degree. The control for which the control actions bear the dual character mentioned has been called dual control. This chapter is devoted to the theory of dual control. Examples of dual control systems are automatic search systems, and in particular automatic optimization systems. In dual control systems a contradiction arises between the two aspects of the control action mentioned. In fact, successful control is only possible with simultaneous action on the object. A delayed action makes the quality of the control process worse. But one can control successfully only when the properties of the object are known accuratel