Firefly and PC GAMESS-related discussion club


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



Re: Natural orbitals for SA-MCSCF

Alex Granovsky
gran@classic.chem.msu.su


Dear Roy,

There is no direct way for this but this can be done by performing
MCSCF followed by CI computations within a single job. I have attached
sample input and output files. This trick can be used for both ALDET
and GUGA CI/MCSCF code.

Hope this helps.

Kind regards,
Alex Granovsky





On Thu Aug 21 '14 3:00pm, TianY wrote
-------------------------------------
>Dear Firefly users,

>I would like know how to print out the natural orbitals for a specific state in state-averaging MCSCF calculations. The default setting seems to me only state-averaged NOs are printed.
>I would be greatly appreciated if can give any suggestion on how to do that.

>Roy Tien

This message contains the 9 kb attachment
[ mcci.rar ] MCCI


[ Previous ] [ Next ] [ Index ]           Sun Aug 24 '14 10:40pm
[ Reply ] [ Edit ] [ Delete ]           This message read 431 times