mp2_lib Module

   energy for RHF/UHF/ROHF references.

The correlation energy is built in the spin-blocked (aa, bb, ab) form on semicanonicalized orbitals, reusing the validated two-electron driver (int2_compute) via per-occupied-MO-pair Coulomb builds -- so no full O(N^4) MO integral tensor is ever stored. A ROHF reference is semicanonicalized first (occ-occ and vir-vir Fock blocks diagonalized) so the canonical MP2 amplitude denominators are well defined. Validated to 1e-8 Ha against PySCF UMP2.


Uses