Non adiabatic coupling matrix elements

[Li Yuan]

Dear Molpro experts,

I was trying to learn the DDR procedure demonstrated in manual: https://www.molpro.net/manual/doku.php?id=non_adiabatic_coupling_matrix_elements. I set up one input file according to the example given in the manual. For my MRCI block, I have 6 roots at reference and displaced geometries:

{ MRCI
  OCC,  23; CLOSED, 19                !
  CORE, 19
  WF, 44,1, 2
  state     6
  NOEXC !!
  SAVE,6002.2
}

One question is how to specify the number of states in DDR input block if one wants to calculate the NAC matrix elements between these 6 roots:

{ddr,dr,2140.2,2141.2,8100.2
 state, R1, R2    }                  !!! compuate NACME for the 6 roots

Additionally, I am not quite sure and attach the input and output files:  would any experts please to help me review my input file ? Thanks!

Best regards,

Lei