Package: nwchem-openmpi (7.2.2-2)

Højtydende beregnende kemprogram - OpenMPI-bygning

NWCHem er en programpakke til foretage beregninger i kemi. Den tilbyder metoder, der kan skalere i både evnen til effektiv håndtering af store problemer i videnskabelige beregninger inden for kemien, samt evnen til at gøre brug af parallelle beregningsressourcer fra højtydende parallel- supercomputere til konventionelle klynger af arbejdsstationer.

NWChem kan håndtere:

 * Molekylære, elektroniske strukturmetoder med brug af gaussisk
   basisfunktioner til molekylærberegninger med høj præcision
 * Elektronisk strukturmetoder til pseudopotentialer for planbølger til
   beregning af molekyler, væsker, krystaller, overflader, halvledere eller
   metaller
 * Ab-initio og klassisk simulering af molekylære dynamikker
 * Blandede, klassiske kvantum-simuleringer
 * Parallel skalering til tusinder af processorer

(Den efterfølgende beskrivelse af egenskaber bevares på engelsk).

 * Molecular electronic structure methods, analytic second derivatives:
  - Restricted/unrestricted Hartree-Fock (RHF, UHF)
  - Restricted Density Functional Theory (DFT) using many local,
    non-local (gradient-corrected) or hybrid (local, non-local, and HF)
    exchange-correlation potentials
 * Molecular electronic structure methods, analytic gradients:
  - Restricted open-shell Hartree-Fock (ROHF)
  - Unrestricted Density Functional Theory (DFT)
  - Second-order Moeller-Plesset perturbation theory (MP2), using RHF
    and UHF reference
  - MP2 with resolution of the identity approximation (RI-MP2)
  - Complete active space SCF (CASSCF)
  - Time-Dependent Density Functional Theory (TDDFT)
 * Molecular electronic structure methods, single-point energies:
  - MP2 spin-component scaled approach (SCS-MP2)
  - Coupled cluster singles and doubles, triples or pertubative triples
    (CCSD, CCSDT, CCSD(T)), with RHF and UHF reference
  - Configuration interaction (CISD, CISDT, and CISDTQ)
  - Second-order approximate coupled-cluster singles doubles (CC2)
  - State-specific multireference coupled cluster methods (MRCC)
    (Brillouin-Wigner (BW-MRCC) and Mukherjee (Mk-MRCC) approaches)
 * Further molecular electronic structure features:
  - Geometry optimization including transition state searches, constraints
    and minimum energy paths (via the Nudged Elastic Band (NEB) and Zero
    Temperature String methods)
  - Vibrational frequencies
  - Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2,
    Configuration-Interaction singles (CIS), time-dependent HF (TDHF) and
    TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference
  - Solvatisation using the Conductor-like screening model (COSMO) for RHF,
    ROHF and DFT, including analytical gradients
  - Hybrid calculations using the two- and three-layer ONIOM method
  - Relativistic effects via spin-free and spin-orbit one-electron
    Douglas-Kroll and zeroth-order regular approximations (ZORA) and
    one-electron spin-orbit effects for DFT via spin-orbit potentials
 * Pseudopotential plane-wave electronic structure:
  - Pseudopotential Plane-Wave (PSPW), Projector Augmented Wave (PAW)
    or band structure methods for calculating molecules, liquids,
    crystals, surfaces, semi-conductors or metals
  - Geometry/unit cell optimization including transition state searches
  - Vibrational frequencies
  - LDA, PBE96, and PBE0 exchange-correlation potentials (restricted and
    unrestricted)
  - SIC, pert-OEP, Hartree-Fock, and hybrid functionals (restricted and
    unrestricted)
  - Hamann, Troullier-Martins and Hartwigsen-Goedecker-Hutter norm-
    conserving pseudopotentials with semicore corrections
  - Wavefunction, density, electrostatic and Wannier plotting
  - Band structure and density of states generation
 * Car-Parrinello ab-initio molecular dynamics (CPMD):
  - Constant energy and constant temperature dynamics
  - Verlet algorithm for integration
  - Geometry constraints in cartesian coordinates
 * Classical molecular dynamics (MD):
  - Single configuration energy evaluation
  - Energy minimization
  - Molecular dynamics simulation
  - Free energy simulation (multistep thermodynamic perturbation (MSTP) or
    multiconfiguration thermodynamic integration (MCTI) methods with
    options of single and/or dual topologies, double wide sampling, and
    separation-shifted scaling)
  - Force fields providing effective pair potentials, first order
    polarization, self consistent polarization, smooth particle mesh Ewald
    (SPME), periodic boundary conditions and SHAKE constraints
 * Mixed quantum-classical:
  - Mixed quantum-mechanics and molecular-mechanics (QM/MM) minimizations
    and molecular dynamics simulations
  - Quantum molecular dynamics simulation by using any of the quantum
    mechanical methods capable of returning gradients.

Denne pakke tilbyder nwchem bygget med OpenMPI.

OpenMPI har kendte problemstillinger ved afvikling af nwchem over flere knuder. Hvis du skal beregne store molekyler via klyngeberegning, så brug i stedet for MPICH-bygningen tilbudt af nwchem-mpich.

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