Author Topic: Problem with EGRAD  (Read 5998 times)


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Problem with EGRAD
« on: July 11, 2012, 04:16:12 PM »
I am trying an optimization of the first singlet excited state using DFT level with b3-lyp functional and SVP basis. The molecule has two planes that I am fixing at different angles (from 0 to 90, steps of 10 ยบ) and I perform an optimization of the excited state S1 with EGRAD. In some cases I do not have any problem and the optimization converges. In other cases the excitation energy iterations converge but egrad failes

I obtain very big values of Max. Euclidean residual norm and the calculation do not converges although I use $escfiterlimit 300.

Iteration IRREP Converged      Max. Euclidean
roots          residual norm

1       a        0        2.396246230959855D+60

2       a        0        5.820413078498535D+59

3       a        0        2.316649156580023D+59

       Warning! No convergence within 300 iterations.
 Unless you have specified a very low $escfiterlimit,
 this is a reason to worry!

In some of these calculations I obtain this error:

       logfile dipl_a    exists already

 iterations from previous run will be continued

 vfile_a    from previous  iteration not found
error in gradient step (1)

An in another I obtain this another error:

 <getgrd> : data group $grad  is missing

 cannot find any information which may be used to optimize geometry ...

       MODTRACE: no modules on stack

        so long GRANAT !
 relax ended abnormally
relax step ended abnormally
next step = relax
RELAX termination criterium:=0

Do you have any suggestion?
Thanks in advance


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Re: Problem with EGRAD
« Reply #1 on: July 12, 2012, 10:07:04 AM »

which Turbomole version was that?




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Re: Problem with EGRAD
« Reply #2 on: July 12, 2012, 10:36:57 AM »
Dear Uwe,
It is Turbomole 5.7