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 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 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

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 and ESP and/or use Molden 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 AIM³ 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/

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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 option, then convert the Molden file into a WFN file by using the Molden2AIM program. ↩