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 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
