test911.input

*$Revision: 7.8 $
*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

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
*-------------------------------------------------------------------------------