<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>