DoNOF: An open-source implementation of natural-orbital-functional-based methods for quantum chemistry
Mario Piris, Ion Mitxelena
Topics & Concepts
Wave functionAtomic orbitalSlater determinantElectronic correlationMolecular orbitalOpen shellConfiguration interactionPhysicsSlater-type orbitalNatural bond orbitalQuantum mechanicsElectronBasis setDensity functional theoryAtomic physicsStatistical physicsMolecular orbital theoryMoleculeAdvanced Chemical Physics StudiesMolecular spectroscopy and chiralitySpectroscopy and Quantum Chemical Studies