This directory contains externally known data that is needed for NWChemEx to run. The files contained in the subdirectories are ASCII lists/tables of the data. Python scripts exist to turn this data into source files and should be used to update files should the need arise.

The reference data within this directory is further subdivided into the following types:

• Physical Data
  • Atomic masses, names, abundances, isotopes, physical constants, etc.
• Basis Sets
  • Standard Gaussian basis sets like 6-31g* and aug-cc-pVDZ
• Atomic guesses
  • Precomputed atomic SCF results for initial guesses, from select basis sets
• Molecules
  • Pre-defined molecules for quickly and easily building tests or running pre-defined sets