[molpro-user] Frequency calculation

[Kirk Peterson]

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:

  {casscf;
   occ,9;
   closed,3;
   wf,17,1,1;
   state,2;
   CPMCSCF,HESS}


-Kirk

On Oct 3, 2008, at 1:18 PM, Jayashree wrote:

> 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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