Package org.openscience.cdk.math.qm

package org.openscience.cdk.math.qm
  • Class
    Description
    AngularMomentum
    This class is used to calculate angular momentum states.
    ClosedShellJob
    Calculates the orbitals and orbital energies of electron systems with closed shells
    FourierGridBasis
    At this time this class does not work correcly.
    GaussiansBasis
    This class contains the information to use gauss function as a base for calculation of quantum mechanics.
    IBasis
    A basis set must implement this class.
    OneElectronJob
    Calculates the orbitals and orbital energies of electron systems without electron electron interactions
    Orbitals
    This class represents a set of orbitals
    SimpleBasisSet
    This class will generate a simple base set for a atom container.