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Re: state orders of XMCQDPT

Alex Granovsky
gran@classic.chem.msu.su


Dear Roy,

"DIAGONAL ELEMENTS" are given primary for reference.

One should always use "XMC-QDPT2 ENERGIES". In addition, one always
should examine the "EIGENVECTORS OF THE EFFECTIVE HAMILTONIAN"
section of printout.

It gives the composition of XMC-QDPT2 states in the terms of
zero-order (i.e. CASCI) states. As "DIAGONAL ELEMENTS" and
"XMC-QDPT2 ENERGIES" shows different ordering of states,
it is very likely that the first XMCQDPT2 state is primary
composed by the second CASCI state and vice-versa.

Hope this helps.

Kind regards,
Alex Granovsky


On Sat Aug 30 '14 4:22pm, TianY wrote
-------------------------------------
>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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