ADF 2012.01
Summary ADF2012.01 improvements
ADF: transport properties: non-self-consistent Green's function calculation
ADF: zero-field splitting (ZFS)
ADF: ESR g-tensor and A-tensor: perturbative spin-orbit coupling
ADF: paramagnetic NMR chemical shifts
ADF: state selective optimization excitation energies
ADF: VSCRF (vertical excitation self-consistent reaction field)
ADF: SCRF and a protein environment
ADF: hybrid, metaGGA and metahybrid energy decomposition analysis
ADF: SCF convergence method LISTi
ADF: improved geometry and Transition State optimizer
ADF and BAND: AIM critical points and bond paths
ADF and BAND: XC functionals
BAND: Optimizations: lattice vectors, spin-orbit coupling
BAND: Calculation of phonon dispersion curves and related thermodynamic properties
BAND: Interpolation of the band structure for smooth plots
BAND: Fully analytical NMR shielding tensor
BAND: Static homogeneous electric field
BAND: Speed-ups
DFTB: Self-consistent charge (SCC) and third-order (DFTB3) self-consistent charge
DFTB: Dispersion correction
DFTB: Molecular dynamics with Velocity Verlet; Berendsen and Scaling thermostats
DFTB: Evaluation of periodic and non-periodic systems
DFTB: Performance improvement
ReaxFF: Non-reactive iterations
ReaxFF: Threshold for counting hydrogen bonds
GUI: merge of ADFinput, BANDinput, and ReaxFFinput
GUI: DFTB, UFF, Mopac
GUI: User interface redesign
GUI: Search options: panels, documentation, and molecules
GUI: Phonon spectra, vectorfields, tensor visualization, AIM
GUI: KF browser added
GUI: speed-up and other improvements
PyMD: New python interface for adaptive QM/MM and metadynamics
COSMO-RS: COSMO-SAC implementation
COSMO-RS: Ternary mixture, Composition Line, Flash points
COSMO-RS: MOPAC PM6 COSMO files
COSMO-RS: Technical
Documentation
