[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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