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XMCQDPT2 wavefunction

Matthieu Sala
matthieu.sala@u-bourgogne.fr


Dear Firefly users,

I would like to know if there is a way to get the expansion coefficient of the XMCQDPT2 wavefunction in the basis of the CSF's of the underlying SA-CASSCF calculation.

If I understand correctly, the expansion coeff. of the XMCQDPT2 wavefunction on the CASCI states are obtained in the EIGENVECTORS OF THE EFFECTIVE HAMILTONIAN section and the expansion coeff. of the CASCI states on the CSF's in the  -MCCI- BASED ON OPTIMIZED ORBITALS section.
So by combining this information I can have what I'm looking for.

However I want to have this information for each point along a potential scan and I found that the relative signs of the various coefficients are not consistent from one point to another.

Is there a way to overcome this problem ?

Best regards.
Matthieu Sala


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