Class BasisSet
namedtuple("BasisSet", ("name", "backup", "nstar", "nplus", "is_ecp", "is_ps", "numd", "numf")) --+
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BasisSet
A Pythonic wrapper for basis set information.
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__new__(cls,
name,
backup,
nstar,
nplus,
is_ecp,
is_ps,
numd,
numf)
Create a BasisSet object using the return values from
mm.mmjag_basis_get(). |
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str
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backup
The basis set used for non-effective-core-potential atoms
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bool
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is_ecp
Does this basis set use effective core potentials on heavy atoms?
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bool
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is_ps
Is this basis set pseudospectral?
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str
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name
The name of the basis set
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int
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nplus
The availability of diffuse functions
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int
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nstar
The availability of polarization functions
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int
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numd
The number of d functions
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int
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numf
The number of f functions
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