GCP¶
Input File | Description |
---|---|
gcp/pbeh3c | validate PBEh-3c against the literature |
gcp/hf3c | Verify HF-3c method over S22 |
gcp/hf3c-hessian | HF3C fd and analytical frequency |
gcp/dft-custom-hybrid | DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py |
gcp/hf3c-gradients | HF3C fd and analytical gradient |