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*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: ANO-s
* Symmetry: Cs
* Features tested: SCF Langevin polarizabilities
* Responsible person: Coen de Graaf & Roland Lindh 20-06-24
* Comments:
*-------------------------------------------------------------------------------
&seward
basis set
O.ano-s...3s2p.
O 0.0000 0.0000 0.0000 Angstrom
end of basis
basis set
h.ano-s...2s.
h1 0.7713 0.5897 0.0000 Angstrom
h2 -0.7713 0.5897 0.0000 Angstrom
end of basis
verbose
xfie
4 0 2
5.0 0.0 0.0 0.1 0.1 0.0 0.0 0.1 0.0 0.1
-5.0 0.0 0.0 -0.15 0.1 0.0 0.0 0.1 0.0 0.1
0.0 6.0 0.0 0.1 0.1 0.0 0.0 0.1 0.0 0.1
0.0 0.0 3.0 -0.1 0.1 0.0 0.0 0.1 0.0 0.1
&scf
>>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="8.811560467106"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.213922007819"/5
#> SEWARD_ATTRACT="-62.227367819555"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-75.991146601863"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.069378743014"/5
#> MLTPL__1[1]="1.025196847647"/5
#> MLTPL__1[2]="0.022871919797"/5
#> MLTPL__2[0]="1.984990751121"/5
#> MLTPL__2[1]="-0.075076137705"/5
#> MLTPL__2[2]="0.001009118257"/5
#> MLTPL__2[3]="-0.200201614207"/5
#> MLTPL__2[4]="0.006451142048"/5
#> MLTPL__2[5]="-1.784789136914"/5
>>EOF
|
