QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
This allows for BE with UCCSD solver to be run from UHF reference wavefunction. This works for one-shot (no chemical potential or density matching iterations) calculations, with and without frozen core, in serial and parallel.
oimeitei
commented
2 months ago
Add one-shot unrestricted BE functionality.
This allows for BE with UCCSD solver to be run from UHF reference wavefunction. This works for one-shot (no chemical potential or density matching iterations) calculations, with and without frozen core, in serial and parallel.