org.openscience.cdk.math.qm

Class SimpleBasisSet

java.lang.Object

org.openscience.cdk.math.qm.GaussiansBasis

org.openscience.cdk.math.qm.SimpleBasisSet

All Implemented Interfaces:

IBasis

public class SimpleBasisSet
extends GaussiansBasis

This class will generate a simple base set for a atom container.

Author:

Stephan Michels <stephan@vern.chem.tu-berlin.de>

Source code:

master

Belongs to CDK module:

qm

Created on:

2001-07-11

Constructor Summary

Constructors

Constructor and Description
SimpleBasisSet(IAtom[] atoms) Create a base set

Method Summary

Methods inherited from class org.openscience.cdk.math.qm.GaussiansBasis

calcD, calcG, calcG, calcI, calcI, calcJ, calcJ, calcS, calcV, calcV, getMaxX, getMaxY, getMaxZ, getMinX, getMinY, getMinZ, getPosition, getSize, getValue, getValues, setBasis

Methods inherited from class java.lang.Object

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

Constructor Detail

SimpleBasisSet

public SimpleBasisSet(IAtom[] atoms)

Create a base set