quemb.molbe.ube

Bootstrap Embedding Calculation with an Unrestricted Hartree-Fock Bath

Reference

Tran, H.; Ye, H.; Van Voorhis, T. J. Chem. Phys. 153, 214101 (2020)

TODO

Add iterative UBE

Functions

initialize_pot(n_frag, relAO_per_edge)

Classes

UBE(mf, fobj[, scratch_dir, eri_file, ...])