31 lines
1.2 KiB
Plaintext
31 lines
1.2 KiB
Plaintext
# This file will create a smaller and more basic basis set than in the
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# default input file (with only one set of polarisation functions, which
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# are l=1 by default), but this will likely be less accurate. You should
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# check convergence very carefully before using this.
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General.NumberOfSpecies 1
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# The 5p shell should really be semi-core, so change the cutoff energy
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General.SemicoreEnergy -0.68
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%block SpeciesLabels
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1 Ba
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%endblock
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%block Ba
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Atom.PseudopotentialFile Ba.in
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Atom.VKBFile Ba.pot
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Atom.BasisSize medium
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# Polarisation orbitals are potentially problematic for Groups I and II.
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# The highest energy valence orbital is l=0 so the polarisation orbital
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# using the standard perturbative approach would be l=1, but that would
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# mean a basis set with only l=0 and l=1. It is also possible to polarise
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# perturbatively from the highest energy l=1 orbital to give a polarisation
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# orbital with l=2 using the lines below, but this will be perturbing a
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# low-lying state (close to semi-core) and will give a basis where the only
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# l=1 orbitals are close to semi-core states. This may not be reliable: we
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# recommend careful testing should you choose this route.
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#
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#Atom.PolarisedN 5
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#Atom.PolarisedL 1
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%endblock
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