Package org.openscience.cdk.math.qm


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