Hello,
I am trying to perform an IRC run from a calculated transition state. The transition
state has been verified by the presence of one negative eigenvalue in the Hessian as well
as by one negative (imaginary) frequency in a subsequent frequency calculation. The
TAPE21 file from the frequency calculation was used as the restart file for the IRC run.
During the IRC calculation, the initial (TS) point is calculated with no problem. The
first geometry update (iteration 1 along the forward path), however, generates the
following error:
*******************************************************
ADF EXIT called
count/projection error
*******************************************************
Current Execution Stack has 4 elements
Last to be Executed : ADF
Stack of Active SubPrograms:
----------------------------
IRCHYP
GEOPT
AMOL
ADF
*******************************************************
Based on the contents of the log file, the error appears to occur near the end of the
optimization cycle (after ENGRAD step). Any help on the origins and fixes for this error
would be greatly appreciated.
Thank you,
Michael Palmer
-- Michael Palmer, Ph.D. Department of Chemical Engineering University of Virginia Charlottesville, VA 22904 (434)924-4038 mpalmer_at_virginia.eduReceived on 2002-02-26 10:55:25
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