In these cases, the forces are often converged, but the step sizes are not, and the final output will look like
If you have a previous job, then usually Opt=ReadFC works well, but occasionally Opt=CalcFC, or rarely Opt=CalcAll are needed.
GAUSSIAN SOFTWARE JOB SERIES
One can carry out a series of linked jobs using -Link1. This typically manifests itself when the force constants vary a lot between levels, or if there is a large geometry change during the optimization. If your starting force constants matrix (Hessian) is poor, use a better one.It is probably not too expensive at the HF or DFT level of theory. It may also be a good idea to use opt=CalcFC in these situations if it is not too expensive. However, if it looks as if the structure is converging to what you want, as seen in your visualizer of choice, then restart the optimization from the last step, for example by using geom=allcheck in the route line. If your initial starting structure is not good, can you provide a better starting structure? For example, optimize the structure at a lower level of theory and use that as the new starting structure.Geometry optimizations usually fail to converge for one of these reasons: The most common cause is that a geometry optimization has not converged. This means that the Gaussian job terminated abnormally for some reason internal to Gaussian. Try using a smaller basis set.Īt the end of your output, you get lines such asĮrror termination request processed by link 9999.Įrror termination via Lnk1e in /disc30/g98/l9999.exe.Ī few pages above, the following lines appear: Your job may simply be too big to run on current hardware.This could occur if you have exceeded your quota, if a disk is physically full, or (more rarely) a network drive is unavailable because of a communication time out. Typically, this occurs when you have run out of disk space. write -1 instead of 3648000.Įrroneous write during file extend. Near the end of the output, it reads something similar toĮrroneous write. the job produced more data that can fill up the local disk on the compute node.the job exceeded the memory requested ( -mem=) (see Monitoring jobs) or.the job exceeded the time requested from the scheduler ( -time=HH:MM:SS).your disk quota was exceeded (see File quotas and policies).If a job does not end with these lines and no other error message is produced, it usually means thatː Normal termination of Gaussian 16 at Tue Nov 14 15:31:56 2017. Job cpu time: 0 days 0 hours 26 minutes 18.3 seconds.Įlapsed time: 0 days 0 hours 6 minutes 43.3 seconds. Normally Gaussian will terminate with a line such as 24 Attempt to redefine unrecognized symbol "XXXXX".
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