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*-------------------------------------------------------------------------------
* Molecule: Deuterium atom
* Basis: Uncontracted inline primitive basis
* Symmetry: Cs
* Features tested: SCF(UHF) and automatic muonic starting orbitals
* Responsible person: Roland Lindh 170113
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Hydrogen atom
expert
Basis set
H.UNC.... / inline
1.0 0
5 5
10900.000000000000 109.00000000000000 1.0900000000000001 1.0900000000000002E-002 1.0900000000000001E-004
MUON
H 0.0 0.0 0.0
End of basis
FNMC
NoCD
isotopes = 1; 1 2
End of input
&SCF &END
*Core
Title
Muonic Hydrogen Atom
ITERATIONS
20, 20
UHF
Occupied
1
0
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="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="83.528477982804"/5
#> SEWARD_ATTRACT="-166.603187470188"/5
#>> 2
#> SCF_ITER="3"/8
#> E_SCF="-83.204699465990"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
>>EOF
|
