quemb.molbe.mbe.BE.oneshot¶
- BE.oneshot(solver='MP2', use_cumulant=True, nproc=1, ompnum=4, solver_args=None)¶
Perform a one-shot bootstrap embedding calculation.
- Parameters:
solver (
str) – High-level quantum chemistry method, by default ‘MP2’. ‘CCSD’, ‘FCI’, and variants of selected CI are supported.use_cumulant (
bool) – Whether to use the cumulant energy expression, by default True.nproc (
int) – Number of processors for parallel calculations, by default 1. If set to >1, multi-threaded parallel computation is invoked.ompnum (
int) – Number of OpenMP threads, by default 4.
- Return type: