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Alex Granovsky
gran@classic.chem.msu.su

while this is technically rather straightforward to implement, there are no such options programmed at present.

Kind regards,
Alex Granovsky


On Sat Oct 19 '13 0:31am, Loic Joubert-Doriol wrote
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>Dear Firefly users,

>I would like to run a MCSCF procedure with maximasing rotations in the configuration space and minimising the rotations of the orbitals. The aim is to approximate non-adiabatic couplings with numerical differenciation while neglecting orbital rotations.

>Maybe it is possible to project the final set of active orbitals (after MCSCF convergence) on the initial set (initial guess) and apply the corresponding "backrotation" in the configuration space.
>This procedure is also known as orbital diabatization in some other codes.
>Is there something similar in Firefly?

>Then, is there a way to output the full vector of the CI coefficients?

>I also have the same type of questions with XMCQDPT2 on top of the MCSCF.

>Kind regards,
>Loïc Joubert-Doriol