Package org.openscience.cdk.math.qm

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 Summary

Constructors

Constructor	Description
ClosedShellJob(Orbitals orbitals)

Method Summary

Modifier and Type	Method	Description
Orbitals	calculate()
Vector	getEnergies()

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

ClosedShellJob

public ClosedShellJob(Orbitals orbitals)

Method Details

getEnergies

public Vector getEnergies()

calculate

public Orbitals calculate()