Newbies What Next ? News Forums Calendar


News Sections
General News (3987/0)
Reviews (636/0)
Press Releases (465/0)
Distributions (197/0)
Software (907/0)
Hardware (537/0)
Security (192/0)
Tutorials (356/0)
Off Topic (181/0)

User Functions


Don't have an account yet? Sign up as a New User

There are no upcoming events



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 6.3

Free to download


Educational Community License version 2.0

Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory


System Requirements

Documentation, Users Manual, Forums

Selected Reviews:

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

Return to Chemistry Tools Home Page

Bookmark and Share

Last Updated Saturday, August 30 2014 @ 04:59 PM EDT

We have written a range of guides highlighting excellent free books for popular programming languages. Check out the following guides: C, C++, C#, Java, JavaScript, CoffeeScript, HTML, Python, Ruby, Perl, Haskell, PHP, Lisp, R, Prolog, Scala, Scheme, Forth, SQL, Node.js (new), Fortran (new), Erlang (new), Pascal (new), and Ada (new).

Group Tests
All Group Tests

Top Free Software
5 Office Suites
7 Document Processors
6 Lean Desktops
6 Desktop Search
9 Project Management
9 Groupware Apps
14 File Managers
10 Databases
21 Backup Tools
21 DVD Tools
21 Window Managers
21 Productivity Tools
9 Terminal Emulators
21 Financial Tools
21 Text Editors
21 Video Emulators
21 Home Emulators
42 Graphics Apps
6 CAD Apps
42 Scientific Apps
10 Web Browsers
42 Email Apps
12 Instant Messaging
10 IRC Clients
7 Twitter Clients
12 News Aggregators
11 VoIP Apps
11 Remote Display Apps
42 Best Games
42 More Games
21 More Games
21 Notable Games (1)
21 Notable Games (2)
21 Notable Games (3)
8 ASCII Games
9 Educational Games
42 Audio Apps
42 Video Apps
6 Screencasting Apps
80 Security Apps
9 System Monitoring
6 Family History Apps
11 PDF Tools
6 Music Servers
6 Collection Managers
7 Calculator Apps
8 Geometry Apps
Free Console Apps
14 Multimedia
8 Compilers
9 IDEs
9 Debuggers
7 Revision Control Apps
6 Doc Generators
'Free' Proprietary
21 Closed-Source Apps
Top Commercial Apps
42 Games
Free Web Software
21 Web CMS
14 Wiki Engines
8 Blog Apps
6 eCommerce Apps
5 Human Resource Apps
10 ERP
10 CRM
6 Data Warehouse Apps
8 Business Intelligence
6 Point-of-Sale

All Group Tests

Other Articles
Migrating from Windows
Back up your data
Distribution Guide
Distro Portal Pages
20 Free Linux Books
Running Linux Under Windows

Older Stories
Monday 03/09
  • Raspberry Pi 2: Raspbian (ARMv6) v Linaro (ARMv7) (0)

  • Friday 03/06
  • Raspberry Pi 2 review (0)

  • Sunday 02/22
  • Chess in a Few Bytes (0)
  • Learn the Art of Computer Programming With These Great Free Beginner Books (2)
  • CD Audio Grabbers (0)

  • Monday 01/19
  • fitlet is a tiny fanless PC full of openness (0)

  • Sunday 01/18
  • MintBox Mini gives Linux users a pocket-sized PC (0)
  • 6 Invaluable Assembly Books (0)

  • Wednesday 01/14
  • Why Mac users donít switch to Linux (0)
  • MIPS Creator CI20 review (0)

  • Vote

    What Linux distribution do you run on your main computer?

    637 votes | 3 comments

    Built with GeekLog and phpBB
    Comments to the webmaster are welcome
    Copyright 2009 - All rights reserved