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* $Revision: 7.8 $
*performance test 900
*Responsible person: Per-Aake Malmqvist
*Testing: SEWARD, RASSCF, CASPT2 for the ground state of Pyrrol
*Runtime: about 3 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
 &SEWARD  &END
Title
 Pyrrol
Symmetry
 y x
*-------------------------------------------------------------------------------
Basis set
N.ano-l...4s3p2d.
N      0.000000     0.000000    0.000000
End of basis
*-------------------------------------------------------------------------------
Basis set
C.ano-l...4s3p2d.
C1       0.00000   2.13114   1.48885
C2       0.00000   1.34362   3.98662
End of basis
*-------------------------------------------------------------------------------
Basis set
H.ano-l...3s2p.
H0	 0.00000   0.00000  -1.89590
H1	 0.00000   3.98612   0.66289
H2	 0.00000   2.57075   5.60831
End of basis
*-------------------------------------------------------------------------------
NOGUess
End of input
>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL
 &SCF &END
IVO
End of input
 &RASSCF &END
LumOrb
Title
 Pyrrol ground state
Symmetry
 1
Spin
 1
nActEl
 6  0  0
Inactive
  9  6  0  0
Ras2
 0 0 5  2
CiRoot
 1 1
 1
Iter
70,20
CIMX
46
Tight
 1.0D-12 1.0D-5
Thrs
 1.0D-12 1.0D-5 1.0D-5
Levshft
0.1
End of input
>>export MOLCAS_THR=1
 &CASPT2 &END
Title
 Pyrrol
MaxIterations
10
*FOCK=G1
IPEA 
0.0
Frozen
  3  2  0  0
End of input