Frequence calculation with MCKINLEY

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?

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Comments:
: 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?

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