BAGEL‎ > ‎

NEVPT2!

posted Mar 9, 2014, 10:08 PM by Toru Shiozaki
BAGEL now implements NEVPT2. The code is well parallelized up to about #occ2 processes. NEVPT2 is a variant of second-order multireference perturbation theory that has been developed by Malrieu and others.
Comments