NWChem
NWChem is an ab initio computational chemistry software
package that is suitable to
perform complex calculations on molecular structure. It was
specifically designed to perform well on high-performance teraflop and
petaflop parallel systems. This package aims to be scalable both in its
ability to treat large
problems efficiently, and in its usage of available parallel computing
resources.
NWChem provides many methods for computing the properties of
molecular and periodic systems using standard quantum mechanical
descriptions of the electronic wavefunction or density. Its classical
molecular dynamics capabilities provide for the simulation of
macromolecules and solutions, including the computation of free
energies using a variety of force fields. These approaches may be
combined to perform mixed quantum-mechanics and molecular-mechanics
simulations. NWChem is inherently parallelized
and designed to scale well on a multi-processor machine or a
cluster.
NWChem 6.1.1
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Price
Free to download
Size
74.2MB
License
Educational Community License version 2.0
Developer
Environmental Molecular Sciences Laboratory at the
Pacific Northwest National Laboratory
Website
www.nwchem-sw.org
System Requirements
Support
Sites:
Documentation,
Users
Manual, Forums
Selected
Reviews:
SciDAC
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Features include:
- Handles:
- Biomolecules, nanostructures, and solid-state
- From quantum to classical, and all combinations
- Gaussian basis functions or plane-waves
- Scaling from one to thousands of processors
- Properties and relativity
- Enables users to perform the following calculations:
- Hartree-Fock (e.g. RHF, UHF, ROHF etc.)
- DFT including spin-orbit DFT, with many exchange and
correlation functionals.
- Complete Active Space SCF (CAS-SCF)
- Coupled-Cluster (CCSD, CCSD+T, etc.)
- Limited CI (eg, CISD) with perturbative corrections
- MP2 (2nd-order Mollar-Plesset Perturbation Theory)
- In general: single-point calculations, geometry
optimizations, vibrational analysis.
- Static one-electron properties, densities, electrostatic
potentials.
- ONIOM model for multi-level calculations on larger
systems
- Relativistic corrections (Douglas-Kroll, Dyall-Dirac,
spin-orbit)
- Ab-initio molecular dynamics (Carr-Parinello)
- Extended (solid-state) systems DFT
- Classical force-fields (Molecular Mechanics: AMBER,
CHARMM, etc)
- Consists of independent modules that perform the various
functions of the code. Examples of modules include the input parser,
SCF energy, SCF analytic gradient, and DFT energy
- QM/MM module in NWChem provides a comprehensive set of
capabilities to study ground and excited state properties of
large-molecular systems
- NWChem Plane-Wave (NWPW) module uses pseudopotentials and
plane-wave basis sets to perform DFT calculations
- PSPW (PSeudopotential Plane-Wave) A gamma point code for
calculating molecules, liquids, crystals, and surfaces
- Band A band structure code for calculating crystals and
surfaces with small band gaps (e.g. semi-conductors and metals)
- PAW (Projector Augmented Wave) a gamma point projector
augmented plane-wave code for calculating molecules, crystals, and
surfaces
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Last Updated Saturday, April 13 2013 @ 03:50 PM EDT
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