modified on 20 September 2017 at 11:15 ••• 12,465 views

Software supporting NWChem

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== User interface software ==
== User interface software ==
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* '''ECCE'''  Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/ <ref>No longer been actively developed</ref>
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* '''ECCE'''  Extensible Computational Chemistry Environment http://ecce.emsl.pnl.gov/ <ref>No longer been actively developed at PNNL. New development effort at https://github.com/FriendsofECCE/ECCE/releases</ref>
* '''EMSL Arrows''' Evolution of Chemical and Materials Computation http://www.nwchem-sw.org/index.php/EMSL_Arrows
* '''EMSL Arrows''' Evolution of Chemical and Materials Computation http://www.nwchem-sw.org/index.php/EMSL_Arrows
* '''Avogadro''' reads cube files, generates NWChem input files, analyzes output files (including frequencies) http://avogadro.cc
* '''Avogadro''' reads cube files, generates NWChem input files, analyzes output files (including frequencies) http://avogadro.cc
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* '''VOTCA-XTP''' is a GW-BSE code to calculate excited state properties http://www.win.tue.nl/~bbaumeie/votca-xtp.shtml
* '''VOTCA-XTP''' is a GW-BSE code to calculate excited state properties http://www.win.tue.nl/~bbaumeie/votca-xtp.shtml
* '''PyDP4''' is Python workflow for DP4 analysis of organic molecules http://github.com/KristapsE/PyDP4
* '''PyDP4''' is Python workflow for DP4 analysis of organic molecules http://github.com/KristapsE/PyDP4
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* '''Fafoom''' Flexible algorithm for optimization of molecules https://github.com/adrianasupady/fafoom
== Programs that can display cube and/or Molden files ==
== Programs that can display cube and/or Molden files ==

Latest revision as of 11:15, 20 September 2017

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 this link to provide feedback on this page content.

Contents

User interface software

  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

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

Programs that can display cube and/or Molden files

The following programs can display cube files from charge density and ESP and/or use Molden files

Programs post-processing AIM files

NWChem can generate AIM wavefunction files (.wfn/.wfx) can be post-processed with a variety of codes, e.g.