Posted by Dongwen Zhang on November 14, 2012 at 13:54:26:

Hi,everybody

Recently, I tried to calculate the frequency of excited state of carbon dioxide with two charges at optimized local minimum geometry. As Molcas74 can not did the calculation for higher roots of each symmetry, I tried the calculation with Molcas62. However,I can't find any frequency in the output file. The input file is as follows:

&SEWARD &END

Title

d2h-4-full-pt2

Symmetry

XY Y

Rtrn

3 6.0

Basis set

O.ANO-L...5s4p3d2f.

O1 0.000000 0.000000 -1.25349000 Angstrom

O2 0.000000 0.000000 1.25349000 Angstrom

End of basis

Basis set

C.ANO-L...5s4p3d2f.

C 0.000000 0.000000 0.000000 Angstrom

End of basis

END OF INPUT

&SCF &END

TITLE

d2h-4-full-pt2

OCCUPIED

7 2 0 2

OccNumbers

2.0 2.0 2.0 2.0 2.0 2.0 2.0

2.0 2.0

2.0 2.0

END OF INPUT

&RASSCF &END

TITLE

d2h-4-full-pt2

SYMMETRY

3

SPIN

3

NACTEL

14 0 0

INACTIVE

3 0 0 0

RAS2

6 3 0 3

LEVSHFT

1.0

Ciroot

4 4 1

RLXRoot

2

ITER

200,50

LUMORB

END OF INPUT

* &CASPT2 &END

MULTistate

4 1 2 3 4

MAXITER

20

FROZEN

0 0 0 0

End of Input

&MCKINLEY &END

Perturbation

Hessian

END OF INPUT

&MCLR &END

SALA

2

END OF INPUT

Can anybody do me a favor to find out the mistake?