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Software supporting NWChem


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

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

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

Programs post-processing AIM files

NWChem can generate AIM3 wavefunction files (.wfn/.wfx) can be post-processed with a variety of codes, e.g.

  1. No longer been actively developed at PNNL. New development effort at 

  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.