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|
*-------------------------------------------------------------------------------
* Molecule:
* Basis: def-SV(P)
* Symmetry: ..
* Features tested: RI options
* Responsible person: R. Lindh, 070125
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
f, def-SV(P)
Symmetry
z
Basis set
F.def-SV(P)....
F .00000000000000 .00000000000000 -1.26050860214317
End of basis
RIJ
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
f
ITERATIONS
20
Occupation
5 4
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
&SEWARD &END
Title
f, def-SV(P)
Symmetry
z
Basis set
F.def-SV(P)....
F .00000000000000 .00000000000000 -1.26050860214317
End of basis
RIJ
FOOC
End of input
*----------------------------------------------------------------------------
&SCF &END
Title
f
ITERATIONS
20
Occupation
5 4
KSDFT
SVWN5
ChoInput
Algo
3
EndChoInput
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.10-943-g4c2682958
* Linux lucifer 5.13.0-27-generic #29~20.04.1-Ubuntu SMP Fri Jan 14 00:32:30 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Sat Feb 5 17:07:33 2022
*
#>> 1
#> POTNUC="32.129887833483"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="37.472328756170"/5
#> SEWARD_ATTRACT="-81.464436026630"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-198.080680768671"/4
#> DFT_ENERGY="-19.514548711477"/6
#> NQ_DENSITY="18.000001923521"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-0.175513239826"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.175513239826"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.351026479651"/2
#>> 3
#> POTNUC="32.129887833483"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="37.472328756170"/5
#> SEWARD_ATTRACT="-81.464436026630"/5
#>> 4
#> SCF_ITER="2"/8
#> E_SCF="-198.080680768804"/4
#> DFT_ENERGY="-19.514535722439"/6
#> NQ_DENSITY="18.000001923509"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="-0.175513338253"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.175513338253"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.351026676505"/2
>>EOF
|
