Problem with EGRAD

[mimonge]

Hello,
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 º) 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

[uwe]

Hello,

which Turbomole version was that?

Regards,

Uwe

[mimonge]

Dear Uwe,
It is Turbomole 5.7

Regards
Miguel