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:

master

Belongs to CDK module:

qm

Created on:

2001-06-14

Constructor Summary

Constructors

Constructor and Description
ClosedShellJob(Orbitals orbitals)

Method Summary

Methods

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

Methods inherited from class java.lang.Object

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

Constructor Detail

ClosedShellJob

public ClosedShellJob(Orbitals orbitals)

Method Detail

getEnergies

public Vector getEnergies()

calculate

public Orbitals calculate()