<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Lukas,<div><br></div><div>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 CASPT2.</div><div><br></div><div>-Kirk</div><div><br><div><div>On May 19, 2008, at 12:37 PM, Lukáš Félix Pašteka wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div bgcolor="#ffffff"><div><font face="Arial" size="2">Hello,</font></div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2">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:</font></div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2"> eom, -3.1, -3.2<br> eompar,inisingl=0</font></div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2">which computed few states but not the one I am interested in. I would be grateful for any advice. Thanks in advance.</font></div><div><font face="Arial" size="2"></font> </div><div><font face="Arial" size="2">Lukas Pasteka</font></div></div></span></blockquote></div><br></div></body></html>