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*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: C4H6 (butadiene)
* Basis: ANO-L(DZ)
* Symmetry: C2h
* Features tested SEWARD, SCF, MP2, RASSCF,RASSI,CASPT2
* Responsible person: B. O. Roos 041227
* Comments: Test of geometry OPT with SCF plus MP2
*-------------------------------------------------------------------------------
 &SEWARD &END
Title
 butadiene molecule
Symmetry
 XY Z
Basis set
C.ANO-L...3s2p.
C1   -3.2886930 -1.1650250 0.0000000  Bohr
C2   -0.7508076 -1.1650250 0.0000000  Bohr
End of basis
Basis set
H.ANO-L...2s.
H1   -4.3067080  0.6343050 0.0000000  Bohr
H2   -4.3067080 -2.9643550 0.0000000  Bohr
H3    0.2672040 -2.9643550 0.0000000  Bohr
End of basis
End of Input
*-------------------------------------------------------------------------------
 &SCF &END
TITLE
 butadiene molecule
OCCUPIED
7 6 1 1
ITERATIONS
40
END OF INPUT

 &MBPT2 &END
Title
 tButa molecule
End of Input
*-------------------------------------------------------------------------------
!ln -fs $Project.11Ag.JobIph JOBIPH
 &RASSCF &END
TITLE
 butadiene molecule 11Ag
SYMMETRY
    1
SPIN
    1
NACTEL
    4    0    0
FROZEN
    2    2    0    0
INACTIVE
    5    4    0    0
RAS2
    0    0    2    2
ITER
50,25
CIMX
25
LUMORB
*JOBI
*thrs
*1.0D-8 1.0D-6 1.0D-6
END OF INPUT
*-------------------------------------------------------------------------------
!rm -f JOBIPH 
!ln -fs $Project.11Bu.JobIph JOBIPH
 &RASSCF &END
TITLE
 butadiene molecule 11Bu
SYMMETRY
    2
SPIN
    1
NACTEL
    4    0    0
FROZEN
    2    2    0    0
INACTIVE
    5    4    0    0
RAS2
    0    0    2    2
ITER
50,25
CIMX
25
LUMORB
*JOBI
*thrs
*1.0D-8 1.0D-6 1.0D-6
END OF INPUT
*-------------------------------------------------------------------------------
!rm -f JOBIPH 
!ln -fs $Project.21Ag.JobIph JOBIPH
 &RASSCF &END
TITLE
 butadiene molecule average 1Ag
SYMMETRY
    1
SPIN
    1
NACTEL
    4    0    0
FROZEN
    2    2    0    0
INACTIVE
    5    4    0    0
RAS2
    0    0    2    2
CIROOT
2 2
1 2
1 1
LEVSHFT
0.5
ITER
50,25
CIMX
25
LUMORB
*JOBI
*thrs
*1.0D-8 1.0D-6 1.0D-6
END OF INPUT
!rm -f JOBIPH 
*-------------------------------------------------------------------------------
!ln -fs $Project.11Ag.JobIph JOBIPH
 &CASPT2 &END
Title
 tButa
Maxit
30
Lroot
1
JACO
PACK
1.d-20
Convergence
1.0D-7
IPEA
0.0
End of input

 &CASPT2 &END
Title
 tButa
Maxit
 30
Lroot
 1
Shift
 0.1
Convergence
1.0D-7
IPEA
0.0
End of input
!rm -f JOBIPH 
*-------------------------------------------------------------------------------
!ln -fs $Project.11Bu.JobIph JOBIPH
 &CASPT2 &END
Title
 tButa
Maxit
30
Lroot
1
JACO
PACK
1.d-20
Convergence
1.0D-7
IPEA
0.0
End of input

 &CASPT2 &END
Title
 tButa
Maxit
 30
Lroot
 1
Shift
 0.1
Convergence
1.0D-7
IPEA
0.0
End of input
!rm -f JOBIPH 
*-------------------------------------------------------------------------------
!ln -fs $Project.21Ag.JobIph JOBIPH
 &CASPT2 &END
Title
 tButa
Maxit
30
Lroot
2
JACO
Convergence
1.0D-7
IPEA
0.0
End of input
*-------------------------------------------------------------------------------
 &CASPT2 &END
Title
 tButa
Maxit
 30
Lroot
 2
Shift
 0.1
Convergence
1.0D-7
IPEA
0.0
End of input
*-------------------------------------------------------------------------------
!ln -fs $Project.11Ag.JobIph JOB001
!ln -fs $Project.11Bu.JobIph JOB002
 &RASSI &END
Nrofjobiphs
 2 1 1
  1
  1
End of input
!rm -f JOB0?? 
*-------------------------------------------------------------------------------
 &RASSCF &END
TITLE
 butadiene molecule 13Bu
SYMMETRY
    2
SPIN
    3
NACTEL
    4    0    0
FROZEN
    2    2    0    0
INACTIVE
    5    4    0    0
RAS2
    0    0    2    2
ITER
50,25
CIMX
25
LUMORB
*JOBI
*thrs
*1.0D-8 1.0D-6 1.0D-6
END OF INPUT
*-------------------------------------------------------------------------------
 &CASPT2 &END
Title
 tButa
Maxit
30
Lroot
1
JACO
PACK
1.d-20
Convergence
1.0D-7
IPEA
0.0
End of input
*-------------------------------------------------------------------------------
 &CASPT2 &END
Title
 tButa
Maxit
 30
Lroot
 1
Shift
 0.1
Convergence
1.0D-7
IPEA
0.0
End of input
*-------------------------------------------------------------------------------
 &RASSCF &END
TITLE
 butadiene molecule 23Bu
SYMMETRY
    2
SPIN
    3
NACTEL
    4    0    0
FROZEN
    2    2    0    0
INACTIVE
    5    4    0    0
RAS2
    0    0    2    2
CIROot
 1 2
 2
ITER
 50,25
CIMX
 25
LUMORB
*thrs
*1.0D-8 1.0D-6 1.0D-6
END OF INPUT
*-------------------------------------------------------------------------------
 &CASPT2 &END
Title
 tButa
Maxit
30
Lroot
2
JACO
Convergence
1.0D-7
IPEA
0.0
End of input
*-------------------------------------------------------------------------------
 &CASPT2 &END
Title
 tButa
Maxit
 30
Lroot
 2
Shift
 0.1
Convergence
1.0D-7
IPEA
0.0
End of input