GCP

Input File

Description

gcp/b973c

Sample B97-3c H2O computation

gcp/dft-custom-hybrid

DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py

gcp/r2scan3c

Sample r2scan-3c H2O computation

gcp/hf3c

Verify HF-3c method over S22

gcp/hf3c-gradient

HF3C fd and analytical gradient

gcp/hf3c-hessian

HF3C fd and analytical frequency

gcp/pbeh3c

validate PBEh-3c against the literature