[molpro-user] state averaged DMRG

[Andy May]

Clemens,

I believe the correct syntax is:

{dmrg,maxm=250,nroots=2
   core,54
   occ,74
}

Best wishes,

Andy

On 18/04/14 12:20, Clemens Rauer wrote:
> hi,
>
> i am trying to run a dmrg job. i got it to work for the ground state,
> but not for state-averaged excited states.  when i use the nroots
> keyword, as specified in the documentation,
>
> {dmrg,maxm=250
>   core,54
>   occ,74
>   nroots,2
> };
>
> i get an error as dmrg does not know the nroots command. and when
> instead i use the "state,2,1,2" option the program ignores it and still
> calculates only the ground state. can you help me figure out what i am
> missing?
>
> thanks,
> clemens
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