Problem with STRUCTURE

Posted by John Nash on March 28, 2003 at 21:23:22:

I am having a problem with a RASSCF geometry optimization
using STRUCTURE. The job completes the first cycle (i.e., SEWARD, SCF,
RASSCF, ALASKA, SLAPAF), and then completes SEWARD in the next step, but
crashes in the subsequent RASSCF. The error message at the end of the
output file is:

READIN: Unrecognized command:1.DE

If I am interpreting this correctly, the error message indicates that
the RASSCF input (for the second cycle) cannot be read.

Any help would be much appreciated! Note that, for this particular job,
all of the input for the programs are contained in a single file (i.e.,
filename.structure.input). I would be happy to send along the input and
output files, if these would be helpful for debugging purposes.

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• Re: Problem with STRUCTURE Valera Veryazov 14:32:48 3/31/03 (0)

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: I am having a problem with a RASSCF geometry optimization : using STRUCTURE. The job completes the first cycle (i.e., SEWARD, SCF, : RASSCF, ALASKA, SLAPAF), and then completes SEWARD in the next step, but : crashes in the subsequent RASSCF. The error message at the end of the : output file is: : READIN: Unrecognized command:1.DE : If I am interpreting this correctly, the error message indicates that : the RASSCF input (for the second cycle) cannot be read. : Any help would be much appreciated! Note that, for this particular job, : all of the input for the programs are contained in a single file (i.e., : filename.structure.input). I would be happy to send along the input and : output files, if these would be helpful for debugging purposes.