Class ClosedShellJob

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

public class ClosedShellJob extends Object
Calculates the orbitals and orbital energies of electron systems with closed shells
Author:
Stephan Michels <stephan@vern.chem.tu-berlin.de>
Source code:
main
Belongs to CDK module:
qm
Created on:
2001-06-14
  • Constructor Details

    • ClosedShellJob

      public ClosedShellJob(Orbitals orbitals)
  • Method Details

    • getEnergies

      public Vector getEnergies()
    • calculate

      public Orbitals calculate()