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*-------------------------------------------------------------------------------
* Molecule: Muonic Argon
* Basis: ANO-L-VTZP
* Symmetry: C1
* Features tested: SCF with muon in excited states.
* Responsible person: Roland Lindh 2017-03-13
* Comments: Finite nucleus, automatic FNMC
*-------------------------------------------------------------------------------
>>> EXPORT MOLCAS_NOCHECK=MLTPL
&Gateway
Title
Muonic argon
expert
Basis set
Ar.muonic
mH 0.0 0.0 0.0
Nucl=0.45D9
End of basis
Basis set
Cl.ANO-L-VTZP
H 0.0 0.0 0.0
Nucl=0.45D9
Charge=0.0
End of basis
&SEWARD
&SCF &END
FILEORB=$Project.GssOrb
Title
argon nucleus + muon(1s)
ITERATIONS
20, 20
UHF
Occupied
9
9
OCCN
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
MCCN
1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
FckAuf=FALSE
PrOrbitals
2 1.0D99
&SCF &END
*FILEORB=$Project.GssOrb
Title
argon nucleus + muon(2s)
ITERATIONS
20, 20
UHF
Occupied
9
9
OCCN
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
MCCN
0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
FckAuf=FALSE
PrOrbitals
2 1.0D99
&SCF &END
*FILEORB=$Project.GssOrb
Title
argon nucleus + muon(3s)
ITERATIONS
20, 20
UHF
Occupied
9
9
OCCN
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
MCCN
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
FckAuf=FALSE
PrOrbitals
2 1.0D99
&SCF &END
FILEORB=$Project.GssOrb
Title
argon nucleus + muon(2p)
ITERATIONS
20, 20
UHF
Occupied
9
9
OCCN
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
MCCN
0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
FckAuf=FALSE
PrOrbitals
2 1.0D99
&SCF &END
*FILEORB=$Project.GssOrb
Title
argon nucleus + muon(3p)
ITERATIONS
20, 20
UHF
Occupied
9
9
OCCN
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0
MCCN
0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
FckAuf=FALSE
PrOrbitals
2 1.0D99
*-----------------------------------------------------------------------
>>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
#>> 2
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="69508011.404378220439"/5
#> SEWARD_ATTRACT="-425872.251410114288"/5
#>> 3
#> SCF_ITER="12"/8
#> E_SCF="-32496.771339346855"/8
#>> 4
#> SCF_ITER="12"/8
#> E_SCF="-8637.306165060703"/8
#>> 5
#> SCF_ITER="8"/8
#> E_SCF="-4119.554304448132"/8
#>> 6
#> SCF_ITER="12"/8
#> E_SCF="-8809.583812320960"/8
#>> 7
#> SCF_ITER="9"/8
#> E_SCF="-4170.802189326285"/8
>>EOF
|
