Class OneElectronJob

java.lang.Object
org.openscience.cdk.math.qm.OneElectronJob

public class OneElectronJob extends Object
Calculates the orbitals and orbital energies of electron systems without electron electron interactions
Author:
Stephan Michels <stephan@vern.chem.tu-berlin.de>
Source code:
main
Belongs to CDK module:
qm
Created on:
2001-09-03
  • Constructor Details

    • OneElectronJob

      public OneElectronJob(Orbitals orbitals)
      Constructs a one electron job
  • Method Details

    • getEnergies

      public Vector getEnergies()
      Returns the energies of the orbitals
    • calculate

      public Orbitals calculate()