ADF 2009.01
Summary ADF2009.01 improvements
ADF: gradients and numerical frequencies with hybrids
ADF: excitation energies and NMR with hybrids
ADF: meta-GGA's and meta-hybrids during SCF and optimizations
ADF: exact exchange optimized effective potential method (OEP)
ADF: hybrids with user-defined percentage of HF exchange
ADF: dispersion-corrected functionals for heavier elements
ADF: other updates XC functionals
ADF: resonance Raman using excited-states finite lifetime
ADF: magnetic circular dichroism (MCD), A, B, and C terms
ADF: Verdet constant and Faraday B term
ADF: Mössbauer spectroscopy
ADF: perturbative spin-orbit coupling in excitation energies
ADF: COSMO in Time-Dependent DFT
ADF: nuclear resonance vibrational spectroscopy (NRVS)
ADF: self-consistent reaction field (SCRF)
ADF: FDE energy calculation
ADF: finite size nuclear charge distribution
ADF: natural orbitals for chemical valence (ETS-NOCV)
ADF: energy-DIIS and ARH
ADF: mobile block Hessian (MBH)
ADF: multi-level Quild improvements including GUI support
ADF: spin-flip method for broken symmetry
ADF: block constraints
ADF-GUI: partial DOS and NRVS
ADF-GUI: improvements solvents, proteins, symmetrization
ADF-GUI: support multi-level calculations
ADF-GUI: run DFTB, MM, MOPAC, OpenBabel
ADF-GUI: job queueing on desktop machine
BAND: fast Bader AIM charges
BAND: revTPSS and dispersion-corrected functionals
BAND: electric field gradient (EFG) for solids
BAND-GUI: solid/surface builder with support for all space groups
BAND-GUI: import of .cif files
BAND-GUI: ELF, STM images, other properties on any grid
BAND-GUI: improved support unrestricted calculations
BAND-GUI: visualization of Brillouin Zone
DFTB: several parameter files included in distribution
