[molpro-user] doubly excited state

Kirk Peterson kipeters at wsu.edu
Mon May 19 20:59:06 BST 2008


unfortunately EOM-CCSD is not able to compute states corresponding to  
a true double excitation.  The state must be dominated by a single  
excitation relative to the ground state. You'll have to try MRCI or  


On May 19, 2008, at 12:37 PM, Lukáš Félix Pašteka wrote:

> Hello,
> I have a problem computing doubly excited state. How can I tell  
> MOLPRO to compute exact doubly excited state (two electrons from  
> HOMO to LUMO+1)? I tried:
>  eom, -3.1, -3.2
>  eompar,inisingl=0
> which computed few states but not the one I am interested in. I  
> would be grateful for any advice. Thanks in advance.
> Lukas Pasteka

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20080519/7f43530a/attachment.html>

More information about the Molpro-user mailing list