Summary ADF2009.01 improvements

• Exchange-correlation functionals
  • Gradients and numerical frequencies with hybrid xc potentials (geometry optimization, TS, IRC, LT, numerical frequencies)
  • Hybrids for excitation energies and NMR chemical shifts. PBE0 hybrid for NMR spin-spin couplings
  • meta-GGA's (M06-L, TPSS) and meta-hybrids (M06, TPSSh) during the SCF and optimizations
  • exact exchange optimized effective potential method (OEP)
  • Hybrid functionals with user-defined percentage of HF exchange
  • Dispersion-corrected functionals for heavier elements (Cs-Rn)
• Spectroscopic properties
  • Resonance Raman implementation using excited-states finite lifetime
  • Magnetic Circular Dichroism (MCD), A, B, and C terms
  • Verdet constant and Faraday B term
  • Mössbauer spectroscopy
  • Perturbative inclusion spin-orbit coupling in excitation energies
  • COSMO in Time-Dependent DFT
  • Nuclear Resonance Vibrational Spectroscopy (NRVS)
• SCF, potential energy surface, general
  
  • Self-Consistent Reaction Field (SCRF) method to describe environment effects via MEAD electrostatics program
  • Frozen density embedding (FDE) energy calculation
  • Finite size nuclear charge distribution for core properties
  • Energy analysis: Natural Orbitals for Chemical Valence (ETS-NOCV) for comprehensive energy and bonding analysis
  • Energy-DIIS and ARH to solve problematic cases for SCF convergence
  • Mobile Block Hessian (MBH) method for fast frequency calculations and transition-state searches
  • Improvements in multi-level QUILD program including GUI support for ONIOM-type jobs
  • Spin-flip method for converging broken-symmetry systems
  • Block constraints to freeze internal degrees of freedom of (less important) parts of a molecule but allow movement of the block with respect to the rest of the molecule.

Editing protein structures (from PDB files) in ADFinput; adding a box of solvent molecules around a solvated molecule.
Support for multi-level calculations by letting the user define different regions in the molecule. For each region the computational method (DFT, MM, DFTB, MOPAC) can be selected and the appropriate input for the (internal or external) program can be set up via the ADF-GUI. This also includes, as a simple case, using ADF-GUI to set up and run a MOPAC2009 calculation, provided it has been installed separately.
The partial (electronic or vibrational) Density-Of-States (DOS) can be visualized interactively to show contributions to the spectrum of user-selected atoms.
OpenBabel has been included in the distribution for guessing bonds and UFF pre-optimizations, and SYMMOL makes symmetrizing molecules much easier. Usability improvements include sequential execution of series of calculations on desktop machine ("queueing") and error reporting for failed jobs.

BAND now contains the same fast Bader Atoms-In-Molecules implementation as ADF. It can be used to obtain Bader atomic charges for periodic systems. Dispersion-corrected xc functionals were implemented for an accurate description of weak interactions in organic solids, zeolites, and molecule-surface interactions. The revTPSS meta-GGA functional (recently proposed by Perdew et al. as new "workhorse" xc functional) is available for accurate energies. Several other (meta)-GGA's can be used for geometry optimizations and transition state searches. The Electric Field Gradient (EFG) can now be calculated for solids in addition to molecules.

A new powerful builder enables constructing complicated periodic geometries, by picking the appropriate space group and using predefined special symmetry positions. A solid can be cut in various ways to create a slab for true two-dimensional periodic calculations. Files in .cif format can be imported, or pick a structure from a small library of standard systems.
The Electron Localization Function (ELF) is calculated and visualized to aid in understanding chemical bonding. Scanning Tunneling Microscopy (STM) images can be calculated and visualized with or without bias. The visualization support for spin-unrestricted calculations has been improved, including the band structure.

Several parameter files have been added in the ADF distribution to perform density functional tight binding calculations with the DFTB program.