Wavefunction overlap of excited states

[Li Yuan]

Dear Molpro community,

I want to calculate the wavefunction overlap between spin-orbit coupled ground and excited states. I am not very sure how to do this.

I used this block of input for computing the overlap of spin-free states:

{ MRCI
  TRANS,5160.2,5260.2,biorth,ov;
  TRANH,0;
}

I can find the relevant overlap printout in output file as:

......

!MRCI overlap         <10.1||13.1>    -0.007539207748
!MRCI overlap         <10.1||14.1>    -0.000000057263
!MRCI overlap         <10.1||15.1>    -0.000000020624

.....

I believe these are the wavefunction overlap between the spin-free MRCI roots. My question is how to get the wavefunction overlap between the spin-orbit coupled states ?

Any comments are highly appreciated.

Thanks,

Yuan