Author Topic: gradient evaluation error  (Read 154 times)

wasif

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gradient evaluation error
« on: June 01, 2018, 05:12:29 am »
I am doing surface hopping dynamics to study intersystem crossing. Our program has interface with turbomole. Our trajectories are crashing in early few femtosconds with following error in grad.out file:

Reference state is unstable
 escf ended abnormally

Reference state is nonreal and unstable
 escf ended abnormally

Even for static calculations this error occurs.

Can any one help me in this regard.

I am attaching grad.out in following output

Best Regards,

Wasif