<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">The analytical MCSCF hessian calculation can only be performed without symmetry. I'm not sure about state-averaged wavefunctions, but you can try put a "nosym" in your geometry block after "Angstrom", comment out your rhf input, and then in your casscf input change this to something like:<div><br></div><div> {casscf;<br> occ,9;<br> closed,3;<br> wf,17,1,1;<br> state,2;<br> CPMCSCF,HESS}</div><div><br></div><div><br></div><div>-Kirk</div><div><br><div><div>On Oct 3, 2008, at 1:18 PM, Jayashree wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">I have located a conical intersection corresponding to the C3v geometry in methoxy molecule. I would like to calculate the normal mode frequencies of the molecule at this geometry. If I try to give the command 'frequencies' below 'optg', I get the following error: <br> ?STATE SYMMETRY NOT POSSIBLE: 2<br>How do I calculate the frequencies?<br><br>This is how my input file looks like - <br>***,methoxy <br>memory,128,m<br>file,2,met_cas_6311++<a href="http://g.wf">g.wf</a>,new;<br>punch,met_cas_6311++g.pun<br> <br>gprint,basis,orbitals=6,civector<br><br>basis=6-311++G<br>geomtype={zmat}<br>geometry={Angstrom;<br> c;<br> o,c,oc;<br> h1,c,h1c,o,h1co;<br> h2,c,h1c,o,h1co,h1,120.0;<br> h3,c,h1c,o,h1co,h1,240.0}<br> oc=1.410000, h1c=1.100000, h1co=109.100000<br><br> {uhf !uhf input with symmetry<br> occ,7,2<br> open,7.1<br> wf,17,1,1}<br> put,molden,met_uhf_6311++g.molden<br><br> {optg,space=zmat}<br> put,molden,met_opt_6311++g.molden<br> <br> {casscf;<br> occ,7,2;<br> closed,3,0;<br> wf,17,1,1;<br> state,1;<br> weight,0.5<br> wf,17,2,1;<br> state,1;<br> weight,0.5<br> start,orbital=2200.2<br>!put,molden,met_cas_6311++g_gs.molden<br><br> CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1<br> CPMCSCF,GRAD,1.2,spin=0.5,accu=1.0d-7,record=5102.1}<br> put,molden,met_cas_6311++g.molden<br><br> {Force<br> SAMC,5101.1<br> CONICAL,6100.1}<br><br> {Force<br> SAMC,5102.1<br> CONICAL,6100.1}<br><br> {optg,startcmd=casscf}<br> put,molden,met_cas_6311++g_con.molden<br> {frequencies}<br><br clear="all"><br>-- <br>Jayashree<br> </div> _______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>