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|
*performance test 903
*Responsible person: Per-Åke Malmqvist
*Testing: SEWARD, RASSCF, MOTRA, GUGA, MRCI for O2
*Runtime: about 1 min.
*-------------------------------------------------------------------------------
*
*O2 molecule, MRCI
*
*-------------------------------------------------------------------------------
> export MOLCAS_MEM=512
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
*-------------------------------------------------------------------------------
&SEWARD &END
Title
O2 molecule
Symmetry
x y z
*-------------------------------------------------------------------------------
Basis set
O.ano-l...6s5p4d.
O 1.14 0.00 0.00
End of basis
*-------------------------------------------------------------------------------
NOGUess
NoCD
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL
&SCF &END
Title
O2 molecule
Occupied
2 2 0 0 0 0 0 0
Iterations
50
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
Title
O2 molecule
Spin
3
Symmetry
7
nActEl
8 0 0
Inactive
2 2 0 0 0 0 0 0
Ras2
1 1 1 1 1 1 0 0
Iterations
50,20
Lumorb
End of input
*-------------------------------------------------------------------------------
&MOTRA &END
Title
O2 molecule.
LumOrb
Frozen
1 1 0 0 0 0 0 0
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=GUGA_CHKSUM
&GUGA &END
Title
O2 molecule
Electrons
12
Spin
3
Inactive
1 1 0 0 0 0 0 0
Active
1 1 1 1 1 1 0 0
CiAll
7
End of Input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=CI_DIAG2,E_MRSDCI,CI_DENS1
&MRCI &END
Title
O2 molecule
SDCI
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="-129.971269337016"/8
#>> 3
#> E_RASSCF="-149.761418673858"/8
#>> 4
#>> 5
#>> 6
>>EOF
|
