TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: wuhen on July 20, 2011, 04:06:04 AM

Title: Optimization failed in excited state
Post by: wuhen on July 20, 2011, 04:06:04 AM

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

Title: Re: Optimization failed in excited state
Post by: amavr78 on July 22, 2011, 04:47:01 PM

Hi,

it seems that your calculation did not give you a proper ground state.

Try getting a stable solution for your ground state  (increase scf convergence criteria or use fermi smearing)
and then do an excited state optimization.

Cheers