modified on 20 September 2017 at 11:15 ••• 12,391 views

Software supporting NWChem

From NWChem

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(Codes post-processing NWChem wavefunctions)
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== Codes post-processing NWChem wavefunctions ==
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== Codes using NWChem wavefunctions ==
* '''Fiesta''' is a Gaussian-basis GW and Bethe-Salpeter code http://perso.neel.cnrs.fr/xavier.blase/fiesta/
* '''Fiesta''' is a Gaussian-basis GW and Bethe-Salpeter code http://perso.neel.cnrs.fr/xavier.blase/fiesta/
* '''JANPA''' performs Natural Population Analysis http://janpa.sf.net
* '''JANPA''' performs Natural Population Analysis http://janpa.sf.net
* '''CamCASP''' Cambridge package for Calculation of Anisotropic Site Properties http://www-stone.ch.cam.ac.uk/programs/camcasp.html
* '''CamCASP''' Cambridge package for Calculation of Anisotropic Site Properties http://www-stone.ch.cam.ac.uk/programs/camcasp.html
* '''ChemShell''' is a computational chemistry environment for standard quantum chemical or force field calculations http://community.hartree.stfc.ac.uk/wiki/site/admin/chemshell.html
* '''ChemShell''' is a computational chemistry environment for standard quantum chemical or force field calculations http://community.hartree.stfc.ac.uk/wiki/site/admin/chemshell.html
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* '''PUPIL''' allows developers to perform multi-scale simulations http://pupil.sf.net
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* '''LICHEM''' interfaces between QM and MM software http://github.com/kratman/LICHEM_QMMM
== Programs that can display cube and/or Molden files ==
== Programs that can display cube and/or Molden files ==

Revision as of 18:59, 17 November 2016

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
  2. The WebMo interface might not be compatible with NWChem 6.0 and later versions

Codes using NWChem wavefunctions

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.