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*performance test 911
*Responsible person: Roland Lindh
*Testing: SEWARD and DFT for (NO)(CH3)3
*Runtime: about 12 min.
*-------------------------------------------------------------------------------
>>export MOLCAS_MOLDEN=OFF
>>export MOLCAS_NOCHECK=POTNUC,SEWARD_MLTPL1X,SEWARD_KINETIC,SEWARD_ATTRACT
&SEWARD &END
NoCD
Basis set
H.ANO-L...2s1p.
H1 -1.5907716854 0.7933669425 -1.1905773419 Angstrom
H2 -0.0924959171 0.2916870860 -2.0768722548 Angstrom
H3 -0.0835498382 1.7984739319 -1.1054963415 Angstrom
H4 -1.5845564648 -1.4324160117 -0.0613518424 Angstrom
H5 -0.0766935305 -1.9464548014 0.8031168244 Angstrom
H6 -0.0823415358 -1.8491636216 -0.9857987672 Angstrom
H7 -0.0889475821 0.0667272900 2.1201652731 Angstrom
H8 -0.0833513449 1.6685762520 1.3152830462 Angstrom
H9 -1.5894282881 0.6583507756 1.2949389869 Angstrom
End of basis
Basis set
N.ANO-L...3s2p1d.
N1 0.0235912756 0.0062364332 0.0122411000 Angstrom
End of basis
Basis set
O.ANO-L...3s2p1d.
O1 1.3967375927 -0.0132502556 0.0102710263 Angstrom
End of basis
Basis set
C.ANO-L...3s2p1d.
C1 -0.4913898621 0.7867716347 -1.1850069715 Angstrom
C2 -0.4849746143 -1.4166960691 -0.0638879593 Angstrom
C3 -0.4901223385 0.6537449905 1.2870041123 Angstrom
End of Basis
End of input
*-------------------------------------------------------------------------------
&GUESSORB &END
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_NOCHECK=SCF_ITER,MLTPL,NQ_DENSITY,DFT_ENERGY
&SCF &END
KSDFT
B3LYP
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
#>> 3
#> E_SCF="-249.704389585738"/8
>>EOF
|
