https://en.wikipedia.org/wiki/NWChem
www.nwchem-sw.org
| Developer(s) | Pacific Northwest National Laboratory |
|---|---|
| Stable release |
6.6 / October 20, 2015
|
| Repository | https://svn.pnl.gov/svn/nwchem/trunk |
| Operating system | Linux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X |
| Type | Computational Chemistry |
| License | Educational Community License 2.0 |
| Website | www.nwchem-sw.org |
NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.[1][2][3] It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). The early implementation was funded by the EMSL Construction Project.
Contents
Capabilities
- Molecular mechanics
- Molecular dynamics
- Hartree–Fock (self-consistent field method)
- Density functional theory
- Time-dependent density functional theory
- Post-Hartree–Fock methods, including MP2 in the resolution of identity approximation (RI-MP2[4]), multiconfigurational self-consistent-field (MCSCF) theory, selected configuration interaction (CI), Møller–Plesset perturbation theory (MP2, MP3, MP4), configuration interaction (CISD, CISDT, CISDTQ), and coupled cluster theory (CCSD, CCSDT, CCSDTQ, EOMCCSD, EOMCCSDT, EOMCCSDTQ). The Tensor Contraction Engine, or TCE, provides most of the functionality for the correlated methods, and can be used to develop additional many-body methods using a Python interface. A full list of approximate coupled-cluster methods is available on the website.
- QM/MM
- ONIOM
References
- Bernholdt, David E.; Harrison, Robert J. (1996). "Large-scale correlated electronic structure calculations: the RI-MP2 method on parallel computers". Chemical Physics Letters. 250 (5–6): 477–484. Bibcode:1996CPL...250..477B. doi:10.1016/0009-2614(96)00054-1.
External links
- NWChem Homepage
- NWChem binaries for win32 and LINUX with Open-MPI with the Álvaro Vázquez-Mayagoitia's AIM Wavefunction files Generator included and GUI shell for Windows
Graphical shells
- ECCE (official GUI for NWChem), supports input generation, remote submission, analysis, extensive visualization
- Ascalaph Designer, a free and open source software package for model construction
- Chemcraft, a proprietary software for visualization and analysis of results
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 6.5 |
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Price Free to download Size 94.6MB 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:Documentation, Users Manual, Forums
Selected
Reviews:
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- 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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Installing:
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