Package | Description |
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org.openscience.cdk.math.qm |
Modifier and Type | Class and Description |
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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.
|
Modifier and Type | Method and Description |
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IBasis |
Orbitals.getBasis()
Returns the basis set of this orbitals
|
Constructor and Description |
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Orbitals(IBasis basis)
Constructs orbitals with a specified base set
|
Orbitals(IBasis basis,
Matrix C)
Constructs orbitals with a specified base set and a coefficient matrix
|
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