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*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: Ge atom
* Basis: ANO-RCC, DZ(5s4p2d)
* Symmetry: D2h
* Features tested: SCF, RASSCF, MS-CASPT2, RASSI-SO
* Responsible person: B. O. Roos 041227
* Comments: Also testing finite nucleus in Seward
*-------------------------------------------------------------------------------
 &SEWARD  &END
Title
 Ge
Symmetry
 XYZ
Finite
multi
0
Basis set
Ge.ano-rcc...5s4p2d.
Ge    0.000000    0.000000    0.000000
End of basis
* Perturbing field from two charge monopoles at 'general' position
XField
  2
  4.0 5.0 6.0    2.0 0.0 0.0 0.0
 -4.0 5.0 6.0    2.0 0.0 0.0 0.0
End of input
*-------------------------------------------------------------------------------
 &SCF &END
charge
2
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
>>LINK FORCE JobIph_T JOBIPH
 &RASSCF &END
Title
 Ge
Symmetry
 1
Spin 
 3
nActEl
 4 0 0
Inactive
 8 6
Ras2    
 1 3
Lumorb
Levshft
 0.5
ITERation
200 50
CIMX
 48
CIROOT
 3 3 1
THRS
1.0e-10 1.0e-06 1.0e-06
TIGHt
1.0d-08 1.0d-6
End of input
*-------------------------------------------------------------------------------
>>LINK FORCE  JobMix_T JOBMIX
 &CASPT2 &END
Title
 Ge
MAXITER
 25
IPEA
 0.25
Multistate
 3 1 2 3
CONVergence
 1.0D-9
End of input                                                                  
*-------------------------------------------------------------------------------
>>RM JOBIPH
>>LINK FORCE JobIph_S JOBIPH
 &RASSCF &END
Title
 Ge
Symmetry
 1
Spin 
 1
nActEl
 4 0 0
Inactive
 8 6
Ras2    
 1 3
Levshft
 0.5
ITERation
200 50
CIMX
 48
CIROOT
 6 6 1
THRS
1.0e-10 1.0e-06 1.0e-06
TIGHt
1.0d-08 1.0d-6
End of input
*-------------------------------------------------------------------------------
>>RM JOBMIX
>>LINK FORCE JobMix_S JOBMIX
>>export MOLCAS_THR=1
 &CASPT2 &END
Title
 Ge
MAXITER
 25
IPEA
 0.25
Multistate
 6 1 2 3 4 5 6
CONVergence
 1.0D-9
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_THR=0
>>LINK FORCE JobMix_T JOB001
>>LINK FORCE JobMix_S JOB002
 &RASSI &END
Nrof JobIphs
 2 3 6
 1 2 3
 1 2 3 4 5 6
Spin Orbit
Ejob
End of input
*-------------------------------------------------------------------------------