NWChem – chemistry software

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.

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.

Website: nwchemgit.github.io
Support: GitHub Code Repository
Developer: Think Astronomy
License: Educational Community License (ECL) 2.0

NWChem is written in Fortran. Learn Fortran with our recommended free books and free tutorials.

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