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*-------------------------------------------------------------------------------
* Molecule: BeO
* Basis: ANO-S DZP
* Symmetry: C2v
* Features tested: SEWARD, GUESSORB, SCF
* Responsible person: P.-O. Widmark 060825
* Comments: Test of SCF/DFT
*-------------------------------------------------------------------------------
&SEWARD &END
Title
BeO molecule
Symmetry
xy x
*...
Basis set
Be.ano-s...3s2p1d.
Be 0.000000 0.000000 0.000000 Angstrom
End of basis
*...
Basis set
O.ano-s...3s2p1d.
O 0.000000 0.000000 1.401400 Angstrom
End of basis
*...
NoCD
CSPF
End of input
*-------------------------------------------------------------------------------
*&GUESSORB &END
*-------------------------------------------------------------------------------
&SCF &END
UHF
KSDFT
BLYP
Occupied
4 1 0 1
4 1 0 1
End of input
*-----------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="12.083395702446"/12
#> SEWARD_MLTPL1X="-1.287242817042"/5
#> SEWARD_KINETIC="6.783746250972"/5
#> SEWARD_ATTRACT="-17.746256100343"/5
#>> 2
#> SCF_ITER="18"/8
#> E_SCF="-89.908064880613"/8
#> DFT_ENERGY="-11.383764921561"/6
#> NQ_DENSITY="11.999999783277"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-2.313867440883"/5
#> MLTPL__2[0]="-2.387694991369"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-2.387694991369"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="4.775389982737"/5
>>EOF
|
