*$Revision: 7.8 $
*performance test 917 replaces test 913
*Responsible person: Roland Lindh (913), PA Malmqvist (917)
*Testing:  SEW,SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF for H2O
*Comment: Numerical frequencies
*Runtime: about 5 min.
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD
Title
water, OH=0.972933 A, HOH=104.32 deg, ANO-L 3s2p1d/2s1p
Symmetry
 x
Basis set
H.ANO-L...2s1p.
H1   0.000000        1.451990       -1.127870
H2   0.000000       -1.451990       -1.127870
End of basis
Basis set
O.ANO-L...3s2p1d.
O    0.000000        0.000000        0.000000
End of basis
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL,GRAD,E_SCF,E_RASSCF,E_CASPT2
>>> IF ( ITER = 1 ) <<<
&SCF
End of input
>>> ENDIF <<<
*-------------------------------------------------------------------------------
&RASSCF
Title
water Cs Act orb 6,2  Act el 8, energy: -76.17598395 (CASSCF)
NACTEL
 8 0 0
Inactive
 1 0
Ras2
 6 2
ITER
100 100
LUMORB
Tight
 1.0D-9 1.0D-5
Thrsh
 1.0D-10  1.0D-2  1.0D-6
End of Input
*-------------------------------------------------------------------------------
&CASPT2
* water
* energy: -76.2639682490 (CASPT2)
MaxIterations
20
End of Input
*-------------------------------------------------------------------------------
 &Alaska &End
End of Input
*-------------------------------------------------------------------------------
 &Slapaf &End
* water
* Harm freq (cm-1) :  1622.57   3783.79   3915.59
* IR inten (km/mol):    70.7      23.6      184.0
Numerical Hessian
Iterations
  0
End of Input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 
*-------------------------------------------------------------------------------