ROKS with HFX using ADMM basis sets

[Xiaoming Wang]

For singlet excited state calculation, one usually sets

    MULTIPLICITY 3

    ROKS

    &LOW_SPIN_ROKS

     ENERGY_SCALING 2.0 -2.0

     SPIN_CONFIGURATION 1 2

     SPIN_CONFIGURATION 1 1

    &END LOW_SPIN_ROKS


Can I get the singlet state with the &BS section? 


    MULTIPLICITY 1

    LSD

    &BS

     ......

    &END 


Best,

Xiaoming


On Saturday, September 23, 2017 at 4:23:31 PM UTC-4, Xiaoming Wang wrote:
>
> Hi,
>
> I want to calculate the excited singlet state with HFX for which I am 
> using ADMM basis sets, but was told that the combination of ROKS and ADMM 
> is not implemented. Any work around over this?
>
> Best,
> Xiaoming 
>
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