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gaussian error messages Vanleer, Tennessee

I am new to gaussian and can somebody help me out. In this case one can either formulate a better z-matrix or use the default redundant internal coordinates.If these methods fail, another option would be to change the optimization method from the because heavy atom-H bond is elongated), cavity building fails. Job cpu time: 0 days 7 hours 9 minutes 17.0 seconds.

works for TS when homo lumo close. Unable to project read-in occupied orbitals. Being FullDirect the jobs only took 1.3 Gb disk. When ROHF/6-31G* energy differs (more than 10^-4 Hartree) between Gaussian and Molpro Leaf on Fri May 20 09:49:51 2011 1.

Still looking! Error termination via Lnk1e in /disc30/g98/l202.exe. However, if it looks as if the structure is converging to what you want, as seen in your visualizer of choice, then one should restart the optimization from the last step, opt=restart or scf=restart).cp: cannot stat $JOB.inp: No such file or directory Solution: The .inp file is not in the directory from where the job was submitted (or its name was misspelled

Determination of dummy atom variables in z-matrix conversion failed. Error termination via Lnk1e in /disc30/g98/l502.exe. The cycle starting from which DIIS is ! Common error of the calculation when it exceed the maximum limit of the ‘maxcyc'.

Variable X has invalid number of steps. Write error in NtrExt1 Solution: /scratch space is most likely full. Delete old files in temporary folder. SCF !

Job cpu time: 0 days 0 hours 0 minutes 29.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 8 Scr= 1 Explanation of Error The SCF (self-consistent field) procedure has failed to converge. Note also that giving excessive memory doesn't necessarily help. Error termination via Lnk1e in /disc30/g98/l101.exe.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. passes for the 40 hour jobs. JR SchmidtModeratorUsername: SchmidtPost Number: 461Registered: 11-2006Posted on Thursday, June 18, 2015 - 2:23 pm: Joel, Can you please check (and post or email) a copy of the input.inp file (found in nproc > 1).

would be very helpful…..thnk you. Few notes on molpro leaf on Fri Jan 20 11:16:49 2012 1. Any ideas what I can do to rectify this problem. But at cbs-qb3 level i got some errors.

Job cpu time: 0 days 9 hours 11 minutes 14.3 seconds. I have now turned to QST3 using the first, last and intermediate scan step to determine my TS. Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe Solution: Maximum number of optimization steps is twice the number of variables to be optimized. D03 was used to calculate the CCSD(T)/6-31G(d) single-point energy of an azaphenalene-based oxoammonium cation (charge=1, multiplicity=1).

Try using a better guess (guess=read) by carrying out an SCF using the same starting structure, but at a lower level of theory such as HF/STO-3G. Second, continue your calculation from the last updated geometry if your job is to optimize the structure. The z-matrix variable section is ignored, but it may be attempted to be interpreted as basis set information. Alternatively, you meant to read the charge/multiplicity from the checkpoint, but forgot to put geom=allcheck in the route section.

If you don't care about symmetry, then you could turn symmetry completely off. There's no guarantees with QSTn methods that you'll end up with a TS, you may just have to keep trying over and over again tweaking things here or there. Unknown center XXX Description of Error At the end of your output, you get lines such as Unknown center X Error termination via Lnk1e in /disc30/g98/l101.exe. on Wed Mar 16 09:38:27 2016 test test test on Wed Mar 16 09:38:38 2016 test Designed by Leaf Lin Website Templates Product Info Tech Support Orders Workshops People Links

Spin forbidden reactions might apply to radical systems, eg scission of peroxo O-O bonds (singlet to triplet or vice versa). Fixing the Error Check your disk quota (quota) and disk space (df -k, du -sk). Unable to project read-in occupied orbitals. First, increases the total number of SCF iterations using the keyword " MaxCycle=N ".

superbeton September 4, 2010 at 3:04 am Reply Try .. Semi-Direct transformation. Fixing the Error The geometry optimization converged, but Gaussian couldn't convert back to the input z-matrix. I had no problems while I was calculating the same molecule at B3LYP/6-31G* .