[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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