[molpro-user] FCI and MRCI methods

Kirk Peterson kipeters at wsu.edu
Thu Oct 9 18:05:35 BST 2008

It all depends on your MRCI reference function since it will include  
just singles and doubles.  The FCI of course in this case is just a  
CISDT calculation.  If you enlarge your MRCI reference function you  
can systematically approach the FCI result in this case.  We did this  
many years ago for the H+H2 system (see, i.e., J. Chem. Phys. 116,  
4142 (2002)).


On Oct 9, 2008, at 7:40 AM, rama chandran wrote:

> Dear Molpro users,
> Can any one tell me the basic differences and similarity  (wrt the  
> configurations/excitations selected) between MRCI and FCI methods  
> for a triatomic three electron system?
> Thanks in advance
> Ramachandran
>      Add more friends to your messenger and enjoy! Go to http://messenger.yahoo.com/invite/
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

More information about the Molpro-user mailing list