[molpro-user] state averaged DMRG

Andy May MayAJ1 at cardiff.ac.uk
Sat Apr 19 16:34:18 BST 2014


I believe the correct syntax is:


Best wishes,


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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