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Re: The energy shifts in XMCQDPT calculation.

sanya
sanya@photonics.ru


The problems in QDPT frequently arise from errors or problems in CASSCF. From your outputs, I see that root flipping occurs: in 136CASSCF-10-10PT34 State 1 was closed-shell (all occupancies are close to 2 and 0), while in 135CASSCF-10-10PT34 I see fractional occupancies of orbital 5 (1.43) and 6 (0.57). Can you show us your CASSCF inputs and outputs?
In addition, you'd better set $XMCQDPT group as follows:

$XMCQDPT INORB=1
! (instead of kstate(1))
 nstate=34
! (additional parameters: you need 3 states, so 3 1's)
wstate(1)=1,1,1,-0 avecoe(1)=1,1,1,-0
 edshft=0.02
$end

I think this improvement alone will not help you, unless you find out what is wrong with your CASSCF.


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