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|
*performance test 902
*Responsible person: Per-Åke Malmqvist
*Testing: SEWARD, RASSCF, CASPT2 for C24
*Runtime: about 6.5 min.
*-------------------------------------------------------------------------------
*
*C24:
*
*
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
*-------------------------------------------------------------------------------
&SEWARD &END
Title
C24 molecule
Symmetry
xy xz
*-------------------------------------------------------------------------------
Basis set
C.ano-s...3s2p.
C1 2.5554693883 0.6847359589 3.1247653684
C2 0.6847359589 2.5554693883 3.1247653684
C3 -1.8707334294 1.8707334294 3.1247653684
C4 3.8332040825 1.0271039383 0.8335941950
C5 1.0271039383 3.8332040825 0.8335941950
C6 -2.8061001442 2.8061001442 0.8335941950
End of basis
*-------------------------------------------------------------------------------
NOGUess
NoCD
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL
&SCF &END
Title
C24 molecule
*Occupied
* 18 18 17 18
charge
2
Iteration
45
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
C24 molecule.
Symmetry
1
Spin
1
nActEl
2 0 0
Inactive
19 18 16 18
Ras2
0 1 0 1
LumOrb
Iterations
50 50
End of input
Levshft
0.50
*-------------------------------------------------------------------------------
&CASPT2 &END
Title
C24 molecule
Frozen
6 6 6 6
MaxIterations
50
End of input
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 16:36:22 2020
*
#>> 1
#>> 2
#> E_SCF="-906.585151531948"/8
#>> 3
#> E_RASSCF="-907.265577010130"/8
#>> 4
#> E_CASPT2="-909.408119247497"/8
>>EOF
|
