cp2k 2.2.426-7 (powerpc binary) in ubuntu raring

 CP2K is a program to perform simulations of solid state, liquid, molecular and
 biological systems. It is especially aimed at massively parallel and linear
 scaling electronic structure methods and state-of-the-art ab-inito molecular
 dynamics (AIMD) simulations. Features include:
 .
 Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:
 .
  * Density-Functional Theory (DFT) Calculations with various Exchange-
    Correlation (XC) functionals
  * Hartree-Fock (HF) Calculations
  * Gas phase or Periodic boundary conditions (PBC)
  * Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
    potential plane-waves (PW), augmented plane waves (APW) and a mixed
    Gaussian and (augmented) plane wave approach (GPW / GAPW)
  * Pseudo-Potentials (PP) including the norm-conserving, seperable
    Goedecker-Teter-Hutter (GTH) PP
  * Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5,
    PW92 and PADE
  * Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and
    HCTH120 as well as the meta-GGA XC functional TPSS
  * Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including
    B3LYP, PBE0 and MCY3
  * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
  * Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
    (DDAPC) charges and for HFX via Auxiliary Density Matrix Methods (ADMM)
  * Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS)
    matrix computation
  * Orbital Transformation (OT) or Direct Inversion of the iterative subspace
    (DIIS) self-consistent field (SCF) minimizer
  * Excited states via time-dependent DFT (TDDFT)
 .
 Ab-initio Molecular Dynamics:
 .
  * Born-Oppenheimer Molecular Dynamics (BOMD)
  * Ehrenfest Molecular Dynamics (EMD)
  * PS extrapolation of initial wavefunction
  * Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
  * Approximate Car-Parinello like Langevin Born-Oppenheimer Molecular Dynamics
 .
 Mixed quantum-classical (QM/MM) simulations:
 .
  * Real-space multigrid approach for the evaluation of the Coulomb
    interactions between the QM and the MM part
  * Linear-scaling electrostatic coupling treating of periodic boundary
    conditions
 .
 Further Features include:
 .
  * Single-point energies, geometry optimizations and frequency calculations
  * Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB)
    for minimum energy path (MEP) calculations
  * Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
    and PM6 parametrizations and density-functional tight-binding (DFTB), with
    or without periodic boundary conditions
  * Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
    (NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling
    through velocity rescaling (CSVR) thermostats
  * Metadynamics including well-tempered Metadynamics for Free Energy
    calculations
  * Classical Force-Field (MM) simulations
  * Monte-Carlo (MC) KS-DFT simulations
  * HFX module for linear-scaling MD simulations using hybrid functionals
  * Static (e.g. spectra) and dynamical (e.g. diffusion) properties
 .
 CP2K does not implement Car-Parinello Molecular Dynamics (CPMD).