[molpro-user] CASSCF calculated frequencies

xgguo changeng025 at 126.com
Fri Dec 30 11:33:43 GMT 2011


Dear Molpro community,
    Using the CASSCF method, I calculated the frequencies of a molecule under the C1 geometries. However, one imaginary frequency (70.9i) are found.
    My main input file is below:
***,
  memory,400,M                                                                                                                                                 
  geomtyp=xyz
  symmetry,nosym
  geometry={
  16
 
   input.xyz
  }
 
   basis=6-31G*
   gprint,civector
 
   {rhf
   occ,   46;
   closed,46;
   wf,92,1,0;
   orbital,2100.2;}
  
   {multi
   occ,   50;
   closed,42;
   orbital,2140.2;
   wf,92,1,0;state,1;}
 
   optg
   frequencies
   put,gaussian,cas88_optc1_s0.gjf;
   put,molden,cas88_optc1_s0.molden;
  ---
 
How I can solve the problem ?
Thanks in advance,
xgguo 


 
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