hi
I have some problems in the geometry optimization in excited S1 state, the error information is provided as follow
logfile sing_a exists already
found 6 converged vectors on sing_a
read 6 vectors from logfile sing_a
Block Davidson iteration
total number of roots to be determined: 6
maximum core memory set to 3000 MB,
corresponding to 3156 vectors in CAO basis
maximum number of simultaneously treated vectors (including degeneracy): 6
Iteration IRREP Converged Max. Euclidean
roots residual norm
MODTRACE: no modules on stack
Reference state is non-real unstable
egrad ended abnormally
error in gradient step (1)
regards