Module api 

Public API for HF-3c composite method.

Ties together: SCF (Hartree-Fock) + D3 + gCP + SRB corrections, plus optional CIS excited-state calculation for UV-Vis spectroscopy.

Structs

Hf3cResult

Result of an HF-3c calculation.

HfConfig

Configuration for HF-3c calculation.

Functions

solve_hf3c

Run a complete HF-3c calculation.

solve_hf3c_batch

Batch-process multiple HF-3c calculations in parallel.