Uses of Interface
org.openscience.cdk.math.qm.IBasis
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Packages that use IBasis Package Description org.openscience.cdk.math.qm -
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Uses of IBasis in org.openscience.cdk.math.qm
Classes in org.openscience.cdk.math.qm that implement IBasis Modifier and Type Class Description class
FourierGridBasis
At this time this class does not work correcly.class
GaussiansBasis
This class contains the information to use gauss function as a base for calculation of quantum mechanics.class
SimpleBasisSet
This class will generate a simple base set for a atom container.Methods in org.openscience.cdk.math.qm that return IBasis Modifier and Type Method Description IBasis
Orbitals. getBasis()
Returns the basis set of this orbitalsConstructors in org.openscience.cdk.math.qm with parameters of type IBasis Constructor Description Orbitals(IBasis basis)
Constructs orbitals with a specified base setOrbitals(IBasis basis, Matrix C)
Constructs orbitals with a specified base set and a coefficient matrix
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