QMCPACK
A high-performance quantum Monte Carlo suite with real-space stochastic wavefunction methods and auxiliary-field QMC for correlated electronic systems.
Where it fits
Correlated benchmarks for molecules and solids on parallel CPU/GPU resources.
Limits and practical considerations
Preparation of trial states and statistical/systematic error analysis are substantial parts of the workflow.
Licensing and access
Open source under the UIUC/NCSA licence; interfaced orbital generators have independent terms.