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