Summary ADF2012.01 improvements
ADF
- Functionality
- transport properties: non-self-consistent Green's function calculation
- zero-field splitting (ZFS) ground state due to spin-orbit coupling
- ESR g-tensor and A-tensor: perturbative spin-orbit coupling
- paramagnetic NMR chemical shifts
- state selective optimization excitation energies
- VSCRF (vertical excitation self-consistent reaction field)
- SCRF and a protein environment
- XC functionals: revTPSS, HTBS, Grimme-D3-BJ, dDsC
- Analysis
- metaGGA and metahybrid energy decomposition analysis
- improved energy analysis hybrids
- AIM critical points and bond paths
- NBO analysis unrestricted
- Accuracy
- SCF convergence method LISTi
- improved optimizer for minima and Transition States
BAND
- Optimizations: lattice vectors, spin-orbit coupling
- Calculation of phonon dispersion curves and related thermodynamic properties
- Critical points for the QT-AIM topological analysis
- Interpolation of the band structure for smooth plots
- Fully analytical NMR shielding tensor
- Static homogeneous electric field
- XC functionals: Grimme-D3-BJ, GGA+U, HTBS, revTPSS, and TB-mBJ
- Speed-ups
DFTB
- Major update
- Method
- Self-consistent charge (SCC) and third-order (DFTB3) self-consistent charge
- Dispersion correction
- Functionality
- Evaluation of periodic and non-periodic systems
- Optimization of lattice parameters
- Molecular dynamics with Velocity Verlet; Berendsen and Scaling thermostats
- Phonons evaluation
- Speed-ups and reduced memory consumption
- Code parallelization
- Analysis
- Density of States, band structure
ReaxFF
- Non-reactive iterations
- Threshold for counting hydrogen bonds
GUI
- All input modules are merged into one single, integrated GUI
- DFTB, UFF, and MOPAC pre-optimization
- User interface redesign
- Search options: panels, documentation, and database of molecules
- Phonon spectra, vectorfields, tensor visualization
- KF browser added
- speed-up and other improvements
COSMO-RS
- COSMO-SAC implementation
- Ternary mixture, Composition Line, Flash points
- MOPAC PM6 COSMO files
PyMD
- New module PyMD, python interface
- MD simulations in the canonical and the micro-canonical ensemble
- Multi-scale MD simulations
- Biased MD simulations
Documentation
- Merging manuals
- Merging tutorials
