Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: Orbital projection after MCSCF and XMCQDPT2 procedure.

Alex Granovsky
gran@classic.chem.msu.su


Dear Loc,

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
---------------------------------------------------
>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,
>Loc Joubert-Doriol


[ Previous ] [ Next ] [ Index ]           Mon Oct 21 '13 0:20am
[ Reply ] [ Edit ] [ Delete ]           This message read 706 times