# [molpro-user] Optimization+Frequency calculation for excited state geometry

george george.iitm at gmail.com
Mon Jul 20 11:47:17 BST 2015

Dear all

I performed multi/ci optimization + frequency calculation for second
excited state
geometry of a given spatial symmetry. The calculation successfully ended
but when I looked at the frequencies I found all the frequencies are zero.
This is 3 atom molecule so I should get 3 non zero frequencies. I write my
input here.

***,o2h+
file,1,o2h+_ci_cs_2_1_1xs_mar5.int
file,2,o2h+_ci_cs_2_1_1xs_mar5.wfu
print,basis,orbitals,civector

geometry={                              !geometry specification, using
z-matrix
q1
q2    q1    1.
o1    q1    r/2    q2    90.
o2    q1    r/2    q2    90.    o1    180.
h     q1    rh     q2    90.    o1    theta
}

R=                   3.24364236 BOHR
RH=                  2.71479723 BOHR           !1xs optimal variables
THETA=              43.49385809 DEGREE

basis=cc-pVTZ

{multi;wf,16,2,2;state,2}
{ci;wf,16,2,2;state,2}
e2=energy(2)
{optg,variable=e2}
put,molden,o2h+.molden
symmetry,nosym
{multi;wf,16,1,2;state,2;start,2140.2}
{ci;wf,16,1,2;state,2}
{frequencies;variable,e2}

The starting geometry is already converged structure and one can see it is
well bound molecule with considerable dipolemoment so 3 frequencies cannot
be zero. In input above, Have I done anything wrong in the frequency part?

Regards
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