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The energy shifts in XMCQDPT calculation.

Serzhan
serzhan.sakipov@phystech.edu


Hello Colleagues,

I study the dissociation of HN3 molecule in three steps.

1) Relaxed scan with CASSCF, active spase: ndoc=5; nval=5.
2) CASSCF in every point of relaxed scan with wstate(1)=1,1,1.
3) XMCQDPT in every point, $VEC group is taken from previous step. The size of Heff is 34.

But at this point, I encountered the following problem. Starting from a certain point, the energy jumps and then continues to change normally.
What could be the reason of that? What am I doing wrong?


P.S: I've attached some sketches of energy charts and output files before and after the shift.

Thanks for your help,
Serzhan

This message contains the 739 kb attachment
[ XMCQDPT.zip ] Graphs and output files


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