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*performance test 901
*Responsible person: Roland Lindh
*Testing: SEWARD, RASSCF, MCKINLEY and MCLR for N2
*Runtime: about 3.5 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
Title
N2
Symmetry
x y z
Basis set
N.ANO-L...5s3p2d1f.
N 1.03224 0.00000 0.00000
End of basis
NOGUess
NoCD
END OF INPUT
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,RASSCF_ITER,MLTPL
&SCF &END
Title
N2
ITERATIONS
50
Occupied
3 2 1 0 1 0 0 0
End of input
*-------------------------------------------------------------------------------
&RASSCF &END
TITLE
N2
SYMMETRY
1
SPIN
1
NACTEL
4 0 0
FROZEN
0 0 0 0 0 0 0 0
INACTIVE
3 2 0 0 0 0 0 0
RAS1
0 0 0 0 0 0 0 0
RAS2
0 0 1 1 1 1 0 0
RAS3
0 0 0 0 0 0 0 0
ITERations
50,25
CIMX
25
LUMORB
END OF INPUT
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=HSTAT
&MCKINLEY &END
*show
Perturbation
Hessian
NoMCLR
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=HARM_FREQ,IR_INTENSITIES,POLARIZABILITIES
&MCLR &END
print
255
lowmem
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="-108.990347798298"/8
#>> 3
#> E_RASSCF="-109.081334604033"/8
#>> 4
#>> 5
>>EOF
|
