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state orders of XMCQDPT

TianY
reypwg@gmail.com


Hi Alex,

May I have a question for you about XMCQDPT based on state-averaged MCSCF? I am a little confused by the state order numbers reported in the output file. As you can see from below, the state orders are inverse for the "DIAGONAL ELEMENTS" part and for the "XMC-QDPT2 ENERGIES".
So, which one should be used?
Thank you!

Roy Tien


----------------------------------------------------------------------
*** DIAGONAL ELEMENTS OF EFFECTIVE HAMILTONIAN ***
----------------------------------------------------------------------
  STATE         2ND
    1    -1032.66675209268200000000
    2    -1032.67018060067300000000
----------------------------------------------------------------------
*** XMC-QDPT2 ENERGIES ***
----------------------------------------------------------------------
  STATE                    1ST ORDER                       2ND ORDER
    1     E(MCSCF)=  -1028.442108091640    E(MP2)= -1032.670180600673
    2     E(MCSCF)=  -1028.385350522360    E(MP2)= -1032.666752092682
----------------------------------------------------------------------


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