modified on 28 September 2018 at 08:49 ••• 92,429 views

Software supporting NWChem

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(Codes using NWChem wavefunctions and/or post-processing NWChem output files)
(User interface software)
 
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*''' Jmol'''  analyzes output and cube files http://wiki.jmol.org/index.php/NWChem
*''' Jmol'''  analyzes output and cube files http://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 http://www.scienomics.com/software/  
* '''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 http://www.scienomics.com/software/  
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* '''CULGI''' computational platform http://culgi.com/article/culgi-90-embedded-molecular-database
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* '''CULGI''' computational platform https://www.culgi.com/software/features-quantum-chemistry/
*  '''KiSThelP'''  predicts thermodynamic properties and rate constants from NWChem results http://kisthelp.univ-reims.fr/
*  '''KiSThelP'''  predicts thermodynamic properties and rate constants from NWChem results http://kisthelp.univ-reims.fr/
* '''Chemcraft''' http://www.chemcraftprog.com  
* '''Chemcraft''' http://www.chemcraftprog.com  

Latest revision as of 08:49, 28 September 2018

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.