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*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: HF
* Basis: ANO-L
* Symmetry: C2v
* Features tested: SEW,SCF,RASSCF,CASPT2,CC,MOTRA,GUGA,MRCI,CPF
* Responsible person: B. O. Roos 041227
* Comments: Test with small disk space.
*-------------------------------------------------------------------------------
>export MOLCASDISK=1
 &SEWARD  &END
Title
 HF molecule
Symmetry
X Y
Basis set
F.ANO-L...4s3p2d.
F      0.00000   0.00000   1.73300
End of basis
Basis set
H.ANO-L...3s2p.
H      0.00000   0.00000   0.00000
End of basis
End of input
*-------------------------------------------------------------------------------
 &SCF &END
Title
 HF molecule
Occupied
 3 1 1 0
End of input
*-------------------------------------------------------------------------------
 &RASSCF &END
Title
 HF molecule
Symmetry
 1
Spin
 1
nActEl
 6 0 0
CIroot
1 1
1
Inactive
 2 0 0 0
Ras2
 2 2 2 0
LumOrb
Thrs
1.0E-10 1.0E-7 1.0E-7
Iter
50,25
End of input
*-------------------------------------------------------------------------------
 &CASPT2 &END
Title
 Hydrogen fluoride
MaxIterations
20
IPEA
0.0
End of input
>>LINK -force $Project.ScfOrb INPORB
 &MOTRA &END
Title
 HF molecule
LumOrb
End of input
*-------------------------------------------------------------------------------
 &GUGA &END
Title
 HF molecule
Electrons
    8
Spin
    1
Symmetry
    4
Inactive
    2    1    1    0
Active
    0    0    0    0
CiAll
    1
End of Input
*-------------------------------------------------------------------------------
 &MRCI &END
Title
 HF molecule
SDCI
End of input
*-------------------------------------------------------------------------------
 &CPF &END
Title
 HF molecule
Mcpf
End of input
*-------------------------------------------------------------------------------
!ln -fs $Project.RasOrb RASORB
 &RASSCF &END
Title
 HF molecule
Symmetry
 1
Spin
 1
nActEl
 0 0 0
CIroot
1 1
1
Inactive
 3 1 1 0
LumOrb
OutOrbitals
 Canonical
Thrs
1.0E-10 1.0E-7 1.0E-7
Iter
50,25
End of input
*-------------------------------------------------------------------------------
 &MOTRA &END
Title
 HF molecule
LumOrb
Frozen
 1 0 0 0
End of input
*-------------------------------------------------------------------------------
!rm INPORB
!ln -fs $Project.RasOrb INPORB
 &CCSDT &END
Title
 Hydrogen fluoride
CCT
*Frozen
*1 0 0 0
Iterations
20
Triply
2
End of input
*-------------------------------------------------------------------------------