Firefly and PC GAMESS-related discussion club


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



Re: Starting virtual orbitals for MCSCF

Alex Granovsky
gran@classic.chem.msu.su


Hi,

if you have NBO license you can try to visualize and use NBOs.

Kind regards,
Alex Granovsky



On Thu Mar 6 '14 6:38pm, Pavlo Solntsev wrote
---------------------------------------------
>Hi,

>Maybe somebody had this problem before. I am working on a system with two copper centers. THis system was found to be multireference in nature. I have already done some calculations and solution looks good that makes me happy. However, i need to expand my active space. I need to include some 3d-orbitals from coppers (they were not included before) and corresponding 3d' virtual orbitals to keep active space balanced. I started from CIS-NO. All 3d orbitals may be found easily. However, situation with virtual orbitals is not so simple. I may see some virtual orbitals of d-character but very delocalized over coppers and ligands. I also checked VVOs orbitals from GAMESS-US but it doesn't solve the problem. The worst thing is i need to include not all 3d orbitals but only xz,yz and z2 (square-planar copper(II)). How can i purify my virtual orbitals to make them more localized?

>Thank you for any help.
>Pavel.
>


[ Previous ] [ Next ] [ Index ]           Thu Mar 6 '14 6:51pm
[ Reply ] [ Edit ] [ Delete ]           This message read 567 times