New features in our 2012 release

The molecular ADF program

• 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

The periodic BAND program

• 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

The DFTB program

• 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

The ReaxFF program

• Non-reactive iterations
• Threshold for counting hydrogen bonds

The 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, AIM
• KF browser added
• speed-up and other improvements

The COSMO-RS program

• COSMO-SAC implementation
• Ternary mixture, Composition Line, Flash points
• MOPAC PM6 COSMO files

PyMD

• New module PyMD, python interface to our programs
• advanced molecular dynamics (MD) simulations in the canonical and the micro-canonical ensemble
• Multi-scale, adaptive MD simulations
• Biased MD simulations, including metadynamics

Documentation

• Merging manuals
• Merging tutorials