<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">John,<div><br class="webkit-block-placeholder"></div><div>I believe the use of Restrict turns on the use of CSFs as a basis. In that case I don't believe you can state average states</div><div>of different spin multiplicities.</div><div><br class="webkit-block-placeholder"></div><div>regards,</div><div><br class="webkit-block-placeholder"></div><div>Kirk</div><div><br><div><div>On Mar 17, 2008, at 10:43 AM, John Sears wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div> <font size="4"><font face="Calibri, Verdana, Helvetica, Arial"><span style="font-size:11pt">I am getting an error when attempting to perform a state-averaged RAS computation with multi.<br> I have tried specifying the RAS restrictions several ways:<br> Globally for all configurations<br> <br> {multi;occ,45;closed,37;frozen,37,3200.3;start,3200.3;<br> restrict,4,6,38.1,39.1,40.1;<br> restrict,0,2,43.1,44.1,45.1;<br> wf,82,1,0;<br> state,4;<br> wf,82,1,2;<br> state,6;<br> print,civector;orbital,3400.3}<br> <br> I have also tried specifying redundant state-specific restrict cards<br> {multi;occ,45;closed,37;frozen,37,3200.3;start,3200.3;<br> wf,82,1,0;<br> restrict,4,6,38.1,39.1,40.1;<br> restrict,0,2,43.1,44.1,45.1;<br> state,4;<br> wf,82,1,2;<br> restrict,4,6,38.1,39.1,40.1;<br> restrict,0,2,43.1,44.1,45.1;<br> state,6;<br> print,civector;orbital,3400.3}<br> <br> Each time the program terminates with the following error<br> <br> 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<br> <br> <br> Number of frozen core orbitals: 37 ( 37 )<br> Number of active orbitals: 8 ( 8 )<br> Number of external orbitals: 153 (153 )<br> <br> State symmetry 1<br> <br> Orbital occupancy restrictions for symmetry 1<br> 4 6 22200000 <br> <br> Number of electrons: 8 Spin symmetry=Singlet Space symmetry=1<br> Number of states: 4<br> Number of CSFs: 570<br> <br> State symmetry 2<br> <br> Orbital occupancy restrictions for symmetry 1<br> 4 6 22200000 <br> <br> Number of electrons: 8 Spin symmetry=Triplet Space symmetry=1<br> Number of states: 6<br> Number of CSFs: 730<br> <br> ? Error<br> ? illegal ms2<br> ? The problem occurs in cicon<br> <br> GA ERROR fehler on processor 0 <br> <br> <br> Any help would be greatly appreciated.<br> John<br> <br> -- <br> John S. Sears<br> Post-Doctoral Research Associate<br> Center for Computational Molecular Science and Technology<br> Center for Organic Photonics and Electronics<br> School of Chemistry and Biochemistry<br> Georgia Institute of Technology<br> Atlanta, GA 30332-0400<br> Office: MS&E 4202 O<br> Phone: (678) 416-0362<br> Email: <a href="mailto:john.sears@chemistry.gatech.edu">john.sears@chemistry.gatech.edu</a><br> </span></font></font> </div> </blockquote></div><br></div></body></html>