38 lines
666 B
Plaintext
38 lines
666 B
Plaintext
IO.Title isolated C2H4 with PBE0
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IO.Coordinates Conquest_coord
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IO.FractionalCoordinates T
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IO.Iprint 0
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## General Parameters
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General.NumberOfSpecies 2
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General.DifferentFunctional T
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General.FunctionalType 201
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General.PAOFromFiles T
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## Moving Atoms
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AtomMove.TypeOfRun static
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## Basis Sets
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Basis.BasisSet PAOs
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## Energy Minimisation
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minE.SelfConsistent T
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minE.SCTolerance 1.0e-7
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## Integration Grid
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Grid.GridCutoff 90
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## Finding Density Matrix
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DM.SolutionMethod diagon
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## EXX Parameters
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EXX.Scheme 3
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EXX.GTO T
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## Atomic Information
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%block ChemicalSpeciesLabel
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1 1.0080 H H_PBE_SZ_CQ.ion
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2 12.0110 C C_PBE_SZP_CQ.ion
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%endblock
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