Package org.jscience.chemistry.quantum

Interface Summary
DensityGuesser An external guess for Density Matrix (DM) should implement this interface.
 

Class Summary
Atom This class define the structure of an Atom
AtomInfo The default AtomProperty configuration.
BasisFunctions Class to construct basis functions of a given molecule and a basis set
HartreeFockSCFMethod Implements the Hartree-Fock (HF) SCF method for single point energy evaluation of a molecule.
Molecule The Molecule class
OneElectronIntegrals The 1E integral (overlap S matrix) and 1E Hamiltonian matrices driver.
SCFMethod An abstract class representing the Self Consistant Field (SCF) method like Hartree-Fock, MP2 etc.
SCFMethodFactory Factory of SCF methods.
SCFType SCF Type enumeration.
TwoElectronIntegrals The 2E integral driver.