quemb.molbe.ube.UBE.oneshot

UBE.oneshot(solver='UCCSD', nproc=1, ompnum=4)

Perform a one-shot bootstrap embedding calculation.

Parameters:

• solver – High-level quantum chemistry method, by default ‘MP2’. ‘CCSD’, ‘FCI’, and variants of selected CI are supported.

• use_cumulant – Whether to use the cumulant energy expression, by default True.

• nproc – Number of processors for parallel calculations, by default 1. If set to >1, multi-threaded parallel computation is invoked.

• ompnum – Number of OpenMP threads, by default 4.