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&SEWARD &END
Title
H2O minimal basis set
Basis set
O.ANO-S...2s1p.
O 0.000000 0.000000 0.000000 Angstrom
End of basis
Basis set
H.ANO-S...1s.
H1 0.758602 0.000000 0.504284 Angstrom
H2 0.758602 0.000000 -0.504284 Angstrom
End of basis
NoCD
End of input
&SCF &END
Title
H2O
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="9.819476502805"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.299143234657"/5
#>> 2
#> SCF_ITER="8"/8
#> E_SCF="-75.815360042352"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="1.017584156487"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.238044945810"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-1.085138336738"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.152906609072"/5
>>EOF
|
