Overview

A Record is a

A result is a single quantum chemistry method evaluation, which might be an energy, an analytic gradient or Hessian, or a property evaluation. Collections of evaluations such as finite-difference gradients, complete basis set extrapolation, or geometry optimizations belong under the “Procedures” heading.

Single Results

Procedures

A result can be found based off a unique tuple of (program, molecule_id, options_set, method, basis):

  • program - A lowercase string representation of the quantum chemistry program used (gamess, nwchem, psi4)

  • molecule_id - The ObjectId of the molecule used in the computation.

  • keywords_set - The key to the options set stored in the database (default -> {"e_convergence": 1.e-7, "scf_type": "df", ...})

  • method - A lowercase string representation of the method used in the computation (b3lyp, mp2, ccsd(t)).

  • basis - A lowercase string representation of the basis used in the computation (6-31g, cc-pvdz, def2-svp)