* 2c X2C, the one-step exact two-component Hamiltonian * 4c spin-free Dirac-Coulomb (scalar relativistic effects only) * 4c Dirac-Coulomb-Gaunt (includes also spin-other-orbit coupling) (only HF) * 4c Dirac-Coulomb (includes scalar relativistic effects and spin-own-orbit coupling) * expectation values/transition moments KRCI/GOSCI * projection analysis of expectation values * visualization of unperturbed and perturbed densities * linear response functions at imaginary frequencies * KS response with noncollinear spin polarization and full derivative of functionals * 2c X2C+AMFI for 2-electron spin-orbit corrections (spin-same orbit/spin other-orbit) * intermediate Hamiltonian formalism for Fock-space CCSD * RELADC for correlated calculations of single/double ionization spectra New features in DIRAC10 (released 10/10/10) * New Lanczos algorithm for relativistic Algebraic Diagrammatic Construction (ADC) * Atomic start guess for SCF calculations * Pipek-Mezey localization by trust-region optimization
* Overlap diagnostic for TD-DFT calculations of excitation energies * Simple magnetic balance for NMR shieldings * London Atomic Orbitals (LAOs) at the DFT level * 2-component relativistic Effective Core Potentials (ECPs) The DIRAC program computes molecular properties using relativistic quantum chemical methods. Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations
