Package org.episteme.natural.chemistry.computational.quantum

package org.episteme.natural.chemistry.computational.quantum

Related Packages

Package	Description
org.episteme.natural.chemistry.computational

Classes

Class	Description
AnalyticIntegrals	Utility for calculating analytic molecular integrals over Gaussian basis functions.
BasisFunction	Represents a Contracted Gaussian Type Orbital (CGTO) basis function.
DIISSubspace	Direct Inversion in the Iterative Subspace (DIIS) accelerator.
HartreeFockSCFMethod	Implementation of the Hartree-Fock Self-Consistent Field (SCF) method.
OneElectronIntegrals	Holds One-Electron Integrals (Core Hamiltonian H and Overlap S).
SCFMethod	An abstract class representing the Self Consistent Field (SCF) method such as Hartree-Fock.
TwoElectronIntegrals	Holds Two-Electron Repulsion Integrals (ERIs).