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Solntsev Pasha
solntsev@univ.kiev.ua

I have a problem with understanding of model for MC-XQDPT2 job.

We have compound with 3 electronic transitions (exp). I performed MC-XQDPT2 job for 10 states (kstate(1)=1,1,1....).

If i understand correctly, if we talk about 3 absorption bands, then we are talking about transitions from ground state (1st) to nth. Am i right?

From MC-XQDPT2 i obtained following energies (wstate - default):
*** MC-XQDPT2 ENERGIES ***
-----------------------------------------------------------------------
  STATE                       1ST ORDER                       2ND ORDER
    1     E(MCSCF)=    -3822.2239751504     E(MP2)=    -3827.2563203706
    2     E(MCSCF)=    -3821.8825924691     E(MP2)=    -3827.1924662365
    3     E(MCSCF)=    -3821.8450314052     E(MP2)=    -3827.1286886480
    4     E(MCSCF)=    -3821.8194541416     E(MP2)=    -3827.1261214412
    5     E(MCSCF)=    -3821.7122169154     E(MP2)=    -3827.1091669798
    6     E(MCSCF)=    -3821.7030745227     E(MP2)=    -3827.0862871147
    7     E(MCSCF)=    -3821.6630404126     E(MP2)=    -3827.0445571444
    8     E(MCSCF)=    -3821.6562098927     E(MP2)=    -3826.9904944801
    9     E(MCSCF)=    -3821.6493290034     E(MP2)=    -3826.9566496369
   10     E(MCSCF)=    -3821.6450170783     E(MP2)=    -3826.9105089003

It looks like 3th and 4th states located very closely one to another .
And some another states too. I think i should use state-averaged MC-XQDPT2 . But i don't understand exactly, how should i setup wstate array: WSTATE(1)=1,0,1,1,0,0,0,0,0,0 or if i want to include 8th and 9th states too. Maybe it is not correct, but i think we need average over 3th and 4th, 8th and 9th states separately for every pair of states. Different arrays?  How can we determine coefficients for weights?

The default values for WSTATE are: 1,0,0,0,....
But from output file i saw:
*** WEIGHTS OF STATES IN COMPUTING AVERAGED DENSITY MATRIX (WSTATE)
-----------------------------------------------------------------------
                  1            2            3            4            5
    1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------
                  6            7            8            9           10
    1  1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00 1.000000D+00
-----------------------------------------------------------------------

From that i understand what weight of every state that i am looking for is 1. (But not 0 for states .ne. 1)

Thank you everybody for you help.
Best, PS.