modified on 20 September 2017 at 10:15 ••• 18,885 views

Software supporting NWChem

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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  [[Special:AWCforum/post/todo_new_t/id12 | link]] to provide feedback on this page content.
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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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* '''MoCalc2012''' http://mocalc2012.sourceforge.net/
* '''MoCalc2012''' http://mocalc2012.sourceforge.net/
* '''Chemissian''' http://www.chemissian.com/
* '''Chemissian''' http://www.chemissian.com/
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* '''Gausssum''' a GUI application that can analyze the output since version 3.0 using the  [http://cclib.github.io/ cclib] library http://gausssum.sf.net
<references/>
<references/>
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== Codes performing post-processing on NWChem wavefunctions ==
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== Codes using NWChem wavefunctions and/or post-processing NWChem output files==
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* '''Fiesta''' http://perso.neel.cnrs.fr/xavier.blase/fiesta/
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* '''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
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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
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* '''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
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== Programs that can display cube files from [[Release66:DPLOT#GAUSSIAN_--_Gaussian_Cube_format | charge density ]] and [[Release66:Properties#Gaussian_Cube_Files | ESP]] and/or use [[Release66:Properties#Moldenfile|Molden]] files ==
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== Programs that can display cube and/or Molden files ==
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* gOpenMol http://www.csc.fi/~laaksone/gopenmol/gopenmol.html
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The following programs can display cube files from [[Release66:DPLOT#GAUSSIAN_--_Gaussian_Cube_format | charge density ]] and [[Release66:Properties#Gaussian_Cube_Files | ESP]] and/or use [[Release66:Properties#Moldenfile|Molden]] files
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* Molden http://www.cmbi.ru.nl/molden/howtoget.html  
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* '''gOpenMol''' http://www.csc.fi/~laaksone/gopenmol/gopenmol.html
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* Molekel http://ugovaretto.github.io/molekel/
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* '''Molden''' http://www.cmbi.ru.nl/molden/howtoget.html  
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* GaussView http://www.gaussian.com/g_prod/gv5.htm
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* '''Molekel''' http://ugovaretto.github.io/molekel/
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* VMD  http://www.ks.uiuc.edu/Research/vmd
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* '''GaussView''' http://www.gaussian.com/g_prod/gv5.htm
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* VESTA http://jp-minerals.org/vesta/en/  
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* '''VMD''' http://www.ks.uiuc.edu/Research/vmd
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* Jamberoo http://sf.anu.edu.au/~vvv900/cct/appl/jmoleditor/index.html
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* '''VESTA''' http://jp-minerals.org/vesta/en/  
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* '''Jamberoo''' http://sf.anu.edu.au/~vvv900/cct/appl/jmoleditor/index.html
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== DISCLAIMER ==
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== Programs post-processing AIM files==
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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  [[Special:AWCforum/post/todo_new_t/id12 | link]] to provide feedback on this page content.
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NWChem can generate [[Release66:Properties#Aimfile|AIM]] wavefunction files  (.wfn/.wfx)  can be post-processed with a variety of codes, e.g.
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* '''XAIM''' http://www.quimica.urv.es/XAIM
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* '''NCIPLOT''' http://github.com/aoterodelaroza/nciplot
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* '''Multiwfn''' http://multiwfn.codeplex.com
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* '''Postg''' http://github.com/aoterodelaroza/postg

Latest revision as of 10:15, 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.