[molpro-user] Frequency calculation

Jayashree yfpjaya at gmail.com
Fri Oct 3 21:18:06 BST 2008


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:
 ?STATE SYMMETRY NOT POSSIBLE: 2
How do I calculate the frequencies?

This is how my input file looks like -
***,methoxy
memory,128,m
file,2,met_cas_6311++g.wf,new;
punch,met_cas_6311++g.pun

gprint,basis,orbitals=6,civector

basis=6-311++G
geomtype={zmat}
geometry={Angstrom;
          c;
          o,c,oc;
          h1,c,h1c,o,h1co;
          h2,c,h1c,o,h1co,h1,120.0;
          h3,c,h1c,o,h1co,h1,240.0}
oc=1.410000, h1c=1.100000, h1co=109.100000

 {uhf !uhf input with symmetry
  occ,7,2
  open,7.1
  wf,17,1,1}
 put,molden,met_uhf_6311++g.molden

 {optg,space=zmat}
 put,molden,met_opt_6311++g.molden

 {casscf;
  occ,7,2;
  closed,3,0;
  wf,17,1,1;
  state,1;
  weight,0.5
  wf,17,2,1;
  state,1;
  weight,0.5
  start,orbital=2200.2
!put,molden,met_cas_6311++g_gs.molden

  CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1
  CPMCSCF,GRAD,1.2,spin=0.5,accu=1.0d-7,record=5102.1}
  put,molden,met_cas_6311++g.molden

  {Force
  SAMC,5101.1
  CONICAL,6100.1}

  {Force
  SAMC,5102.1
  CONICAL,6100.1}

 {optg,startcmd=casscf}
 put,molden,met_cas_6311++g_con.molden
 {frequencies}


-- 
Jayashree
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