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gaussian error the scf is confused West Haverstraw, New York

Search for: KategoriKategori Select Category GNU/Linux kemoinformatika kimia komputasi lain-lain salam… Archives Archives Select Month October 2016 (4) August 2016 (3) July 2016 (5) June 2016 (4) May 2016 (1) April This is done automatically in a direct SCF calculation if sufficient memory is available. This is a fatal error message. Density Restart File missing or corrupt (FATAL) In a run involving OLDENS, the old density matrix, in filename.den, is either missing or corrupt.

Remove ^M from line ends using e.g. If there are alternative residues possible, these are indicated by a letter, e.g. 'A', 'B', 'C', etc. Based on the SCF results either increase the number of allowed iterations (default: 200) or use PULAY, or Camp-King, or a mixture. To continue, specify GEO-OK.

Problem with the distance matrix.Error termination via Lnk1e in /pkg/gaussian/g03/l202.exe Solution: Try to restart optimization from a different input geometry. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Check the geometry to verify that it is what is wanted. Remove HESS=0 and re-run.

This introduces unavoidable artifacts into the PES, which, in turn, causes the trust radius to become very small. TS FAILED TO LOCATE TRANSITION STATE (FATAL) The geometry is almost Optimization stopped. -- Number of steps exceeded, NStep= N[..] Error termination request processed by link 9999.Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe Solution: Maximum number of optimization steps is twice the Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. Turn it off completely, e.g.

For HF calculations this is not usually a problem as the large number(s) is(are) in one (or more) of the virtual MO that are just the orthogonal complement to your occupied It is unlikely that there exists any simple way to refine a geometry that results in this message. If CPU time is not important, add BAR=0.02 to the original data set and re-run. The system has symmetry, but small distortions are preventing the symmetry operations from being done correctly--the subroutine has become confused.

Alternatively, try to start optimization from different geometry. Did not reach minimum (N), shutting down Solution: Error appears if you run parallel calculations but did not add this file to your $HOME directory: .tsnet.config containing only the line: Tsnet.Node.lindarsharg: Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Solution: check your input.

Hope that helps. The data set contains alternative location indicators. FDiag is a synonym for this option. geom=check, opt=restart), but .chk was not found.

This is most likely to happen if MOPAC has been recompiled between runs. The best course of action would be to start over from the beginning--that is, remove RESTART, and re-run the job. However, it is frequently not practical to reduce the gradient norm further, and to date no-one has determined just how slack the gradient criterion can be before unacceptable errors appear in derivative calculation failed.

calculation implied by C.I.=(n,m) is less than that implied by other keywords, e.g., SEXTET. Sepakat!!πŸ˜€ Error in the reading basis center Solution: check your basis set specification, usually this error appear when we used custom basis set. Alternatively, turn of DIIS (e.g. Use the information from the output generated by PL as a guide.

NoInCore prohibits the use of the in-core procedure, for both the SCF and CPHF. If you are not the intended recipient, and have received this message in error, please notify us immediately by reply e-mail and then delete it from your system. - This is Note that the energy change is not used to test convergence; however, an SCF 10-N RMS density matrix change typically corresponds to a 10-2N change in energy in atomic units. Error in GETGEO (FATAL) This error is caused by a program bug.

Therefore, it is better to switch back to Cartesian (opt=(...,Cartesian,...)) or use "nosymm". κ·ΈλŸ¬λ‚˜, opt μ˜΅μ…˜ μ„ νƒμ‹œμ— cartesian μ˜΅μ…˜μ€ modredundant와 λ™μ‹œμ— μ‚¬μš©ν•  수 μ—†λ‹€. Solution: Operation on .chk file was specified (e.g. BAR=0.05. NUMBER OF PERMUTATIONS TOO GREAT, LIMIT nnnn (FATAL) Unless the file meci_C.F90 is changed, the number of permutations of alpha or beta microstates is limited to 4MAXCI or 4800.

To prevent such calculations, the message DEGENERATE LEVELS ... Correct data set and re-run. Date: Fri, 4 Jul 2008 00:06:34 -0400 Sent to CCL by: "Antonio G De Crisci" [antonio.decrisci[-]utoronto.ca] I also had this problem (for a UHF calculation). This allows more of the potential energy surface to be sampled, thus giving more information to the Hessian.

I changed PM5 to PM3, and ran the TS. Error imposing constraints'. Notify me of new posts via email. ERROR IN READ OF FIRST THREE LINES (FATAL) The data-set has a severe error in the first three lines.

Check the charge on the system, the empirical formula, and whether TRIPLET was intended. Padahal semuanya sudah benar. Make sure these values match. The McIver-Komornicki gradient minimization involves use of a line-search to find the lowest gradient.

ATOMIC NUMBER OF nn ? (FATAL) An atom has been specified with a negative or zero atomic number. Write error in NtrExt1 Solution: /scratch space is most likely full.