# Software supporting NWChem

## Overview

While we have done our best to compile an exhaustive list of software
using NWChem, we might have missed packages and/or incorrectly described
some software features. Please use the [Github Issue feature](https://github.com/nwchemgit/nwchem/issues) to provide
feedback on this page content.

## User interface software

  - **ECCE** Extensible Computational Chemistry Environment
    <https://github.com/FriendsofECCE/ECCE> [^1]
  - **EMSL Arrows** Evolution of Chemical and Materials Computation
    <https://nwchemgit.github.io/EMSL_Arrows.html>
  - **Avogadro** reads cube files, generates NWChem input files,
    analyzes output files (including frequencies) <https://avogadro.cc>
  - **WebMO** World Wide Web-based interface to computational chemistry
    packages <https://www.webmo.net/> [^2]
  - **Jmol** analyzes output and cube files
    <https://wiki.jmol.org/index.php/NWChem>
  - **Scienomics MAPS** platform has a NWChem Plugin that will allow
    users to easily create NWChem input files. Since MAPS platform also
    has complex builders available, users can create complex models and
    then submit NWChem simulations to HPCs. MAPS also allows easy
    analysis of NWChem output files
    <https://www.scienomics.com/maps-platform/simulate/quantum/nwchem-plugin/>
  - **CULGI** computational platform
    <https://www.plm.automation.siemens.com/global/en/products/simcenter/culgi.html>
  - **Chemcraft** <https://www.chemcraftprog.com>
  - **ASE** Atomic Simulation Environment <https://wiki.fysik.dtu.dk/ase>
  - **Ascalaph**
    <http://www.biomolecular-modeling.com/Ascalaph/index.html>
  - **MoCalc2012** <https://mocalc2012.sourceforge.net/>
  - **Chemissian** <https://www.chemissian.com/>
  - **Gausssum** a GUI application that can analyze the output since
    version 3.0 using the [cclib](https://cclib.github.io/) library
    <https://gausssum.sf.net>
  - **OpenDFT**  brings cutting edge solid state research to the people <https://github.com/JannickWeisshaupt/OpenDFT>
  - **STREAMM** generates structures and input files for quantum chemical and molecular dynamics codes <https://github.com/NREL/streamm-tools>

<references/>

## Codes using NWChem wavefunctions and/or post-processing NWChem output files

  - **KiSThelP** predicts thermodynamic properties and rate constants
    from NWChem results <http://kisthelp.univ-reims.fr/>
  - **Fiesta** is a Gaussian-basis GW and Bethe-Salpeter code
    <http://perso.neel.cnrs.fr/xavier.blase/fiesta/>
  - **JANPA** performs Natural Population Analysis <https://janpa.sf.net>
  - **CamCASP** Cambridge package for Calculation of Anisotropic Site
    Properties <https://gitlab.com/anthonyjs/camcasp> <https://gitlab.com/anthonyjs/camcasp/-/wikis/home>
  - **ChemShell** is a computational chemistry environment for standard
    quantum chemical or force field calculations
    <https://www.chemshell.org>
  - **PUPIL** allows developers to perform multi-scale simulations
    <https://pupil.sf.net>
  - **LICHEM** interfaces between QM and MM software
    <https://github.com/kratman/LICHEM_QMMM>
  - **VENUS** interfaces NWChem with chemical dynamics
    <https://www.depts.ttu.edu/chemistry/Venus/index.php>
    <https://www.sciencedirect.com/science/article/pii/S0010465513004049>
  - **VOTCA-XTP** is a GW-BSE code to calculate excited state properties
    <http://www.votca.org> 
  - **DP4-AI** integrates NMR-AI, software for automatic processing, assignment and visualisation of raw NMR data
    <https://github.com/KristapsE/DP4-AI>
  - **Fafoom** Flexible algorithm for optimization of molecules
    <https://github.com/adrianasupady/fafoom>
  - **Pymatgen** Python Materials Genomics open-source Python library for materials analysis
    <http://pymatgen.org>
  - **PVSCF** A parallel vibrational self-consistent field program <http://pvscf.org>
  - **ResLibCal** A tool to compute triple-axis neutron spectrometer resolution <http://ifit.mccode.org/Applications/ResLibCal/doc/ResLibCal.html>
  - **SMFA**  General program package for performing quantum chemistry calculations on large molecules using an energy-based fragmentation approach <https://github.com/mickcollins/SMFAPAC>
  - **OCLIMAX** Free program for simulation of inelastic neutron scattering <https://sites.google.com/site/ornliceman/download>
  -  **Artaios** A code for calculating spin-dependent electron transport properties for molecular junctions in the coherent tunneling regime <https://www.chemie.uni-hamburg.de/institute/ac/arbeitsgruppen/herrmann/software/artaios.html>
  -  **Cuby**  A computational chemistry framework that provides  access to various computational methods available in different software package <http://cuby.molecular.cz/?page=Interfaces>
  - **autoDIAS** A python tool for an automated Distortion/Interaction Activation Strain Analysis <https://github.com/dsvatunek/autoDIAS>
  - **PolyParGen** provides OPLS-AA and Amber force field parameters for polymers or large molecules <http://polypargen.com>
  - **BiKi Life Sciences** is a suite for Molecular Dynamics and related methods in Drug Discovery <http://www.bikitech.com/products/>
  - **Shermo** is a general code for calculating molecular thermodynamic properties 
<http://sobereva.com/soft/shermo/>
  - **QCengine** is a program executor and IO standardizer for quantum chemistry.<https://github.com/MolSSI/QCEngine>
  - **AiiDA plugin for NWChem** AiiDA is a Python infrastructure to deal with complex scientific workflows <https://aiida-nwchem.readthedocs.io/>
  - **cclib** is a Python library for parsing and interpreting the results of computational chemistry packages <https://cclib.github.io/>
  - **CHARMM** can perform combined Quantum Mechanical and Molecular Mechanics simulations using NWChem <https://www.charmm.org/archive/charmm/documentation/by-version/c45b1/nwchem.html>
 - **kMap** is a program for simulation and data analysis in photoemission tomography <https://github.com/brands-d/kMap>
 - **QMCube** is a Python suite focused on multiscale QM/MM simulations of biological systems <https://github.com/sergio-marti/qm3>
 - **autodE** is a Python module designed for the automated generation of reaction profiles <https://duartegroup.github.io/autodE>
 - **GoodVibes** is a Python program to compute thermochemical data from electronic structure calculations <https://github.com/bobbypaton/GoodVibes>
 - **ChemDyME** is a Kinetically Steered, Automated Mechanism Generation Through Combined Molecular Dynamics and Master Equation Calculations <https://github.com/RobinShannon/ChemDyME>
 - **xtbdft** is a wrapper script for multi-level molecular modelling powered by CREST/GFN2-XTB and NWChem (DFT) <https://github.com/sibo/xtbdft>
 - **OctaDist** is an inorganic chemistry and crystallography program for computing the distortion parameters in coordination complexes <https://octadist.github.io>
 - **PyADF** is a scripting framework for multiscale quantum chemistry <https://github.com/chjacob-tubs/pyadf-releases>
 - **UniMoVib** is a unified interface for molecular harmonic vibrational frequency calculations <https://github.com/zorkzou/UniMoVib>
 - **MoBioTools** is a toolkit to automatically setup QM/MM calculations <https://github.com/mobiochem/MoBioTools>
 - **Fragme∩t** is a framework that makes it easy to prototype, implement, and benchmark fragmentation methods <https://gitlab.com/john-herbert-group/fragment> 

## Programs that can display or manipulate cube and/or Molden files

The following programs can display cube files from
[charge density](DPLOT.md#gaussian-gaussian-cube-format) and
[ESP](Properties.md#gaussian-cube-files) and/or use
[Molden](Properties.md#moldenfile) files

  - **gOpenMol** <https://web.archive.org/web/20090518024059/http://www.csc.fi/english/pages/g0penMol>
  - **Molden** <https://www.theochem.ru.nl/molden/>
  - **Molekel** <http://ugovaretto.github.io/molekel/>
  - **GaussView** <http://www.gaussian.com/g_prod/gv5.htm>
  - **VMD** <http://www.ks.uiuc.edu/Research/vmd>
  - **VESTA** <http://jp-minerals.org/vesta/en/>
  - **Jamberoo**
    <http://www.jamberoo.org/>
  - **Molden2AIM** is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file
     <https://github.com/zorkzou/Molden2AIM>
  - **Multiwfn** is a wavefunction analysis program <http://sobereva.com/multiwfn>
  - **CrystalExplorer** is a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals that can read NWChem Molden Files <https://crystalexplorer.net/>

## Programs post-processing AIM files

NWChem can generate [AIM](Properties.md#aimfile)[^3] wavefunction
files (.wfn/.wfx) can be post-processed with a variety of codes, e.g.

  - **XAIM** is a graphical user interface to several programs based on some aspects of the Theory of Atoms in Molecules <http://www.quimica.urv.es/XAIM>
  - **NCIPLOT** computates and visualizes inter- and intra-molecular non-covalent interactions <https://github.com/aoterodelaroza/nciplot>
  - **Multiwfn** performs a variety of electronic wavefunction analysis <http://sobereva.com/multiwfn/>
  - **Postg** calculates the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model <https://github.com/aoterodelaroza/postg>
  - **GPUAM** computes Molecular Electrostatic Potential over Graphics Processing Units <http://www.fqt.izt.uam.mx/Profes/JGO/GPUAM/GPUAM.html>
  - **CHARGEMOL**  computes Density Derived Electrostatic and Chemical (DDEC) net atomic charges and atomic multipoles  <https://sourceforge.net/projects/ddec/>
  - **PAMoC** is a program for the analysis of experimental and theoretical electron charge density distributions <https://www.pamoc.it/>





[^1]: No longer been actively developed at PNNL. New development effort at
    <https://github.com/FriendsofECCE/ECCE/releases>
[^2]: The WebMo interface might not be compatible with NWChem 6.0 and
    later versions
[^3]: **WARNING:** Since we have discovered issues in generating .WFN files with this module (e.g. systems with ECPs), the recommended method for generating .WFN file is to first generate a Molden file with the [Moldenfile](Properties.md#moldenfile) option, then convert the Molden file into a WFN file by using the [Molden2AIM](https://github.com/zorkzou/Molden2AIM) program.