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*performance test 912
*Responsible person: Roland Lindh
*Testing: SEWARD, DFT, ALASKA,Numerical_Gradient,SlapAf for H2O
*Runtime: about 12 min. (less than 20 seconds)
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT,DFT_ENERGY,NQ_DENSITY
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
NoCD
Title
The integrals Generated: Thu Feb 16 16:00:33 2006
Symmetry
X Y
Basis Set
H.cc-pVDZ.Dunning.4s1p.2s1p..
H1 0.0000000000 1.5925423006 1.6830323005
End of Basis Set
Basis Set
O.cc-pVDZ.Dunning.9s4p1d.3s2p1d.
O1 0.0000000000 0.0000000000 0.1272173990
End of Basis Set
End of Input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,DFT_ENERGY,NQ_DENSITY,GRAD
&SCF &End
Title
The SCF part
Charge
0
KSDFT
B3LYP5
End of Input
*-------------------------------------------------------------------------------
&Alaska &End
Numerical
Delta
0.005
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
10
MaxStep
0.5
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>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 15:46:58 2020
*
#>> 1
#>> 2
#> E_SCF="-76.333380785108"/8
#>> 3
#>> 4
#>> 5
#>> 7
#>> 8
#> E_SCF="-76.373246638275"/8
#>> 9
#>> 10
#>> 11
#>> 13
#>> 14
#> E_SCF="-76.382396387980"/8
#>> 15
#>> 16
#>> 17
#>> 19
#>> 20
#> E_SCF="-76.383451293254"/8
#>> 21
#>> 22
#>> 23
#>> 25
#>> 26
#> E_SCF="-76.383482277329"/8
#>> 27
#>> 28
#>> 29
#> GEO_ITER="5"/8
#> POTNUC="9.088047790679"/6
#> SEWARD_MLTPL1X="0.826639877932"/5
#> SEWARD_KINETIC="0.532151685449"/5
#> SEWARD_ATTRACT="-7.595225830884"/5
#> E_SCF="-76.383482284780"/8
#>> 30
>>EOF
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