PNNL

Abstract

Our recent efforts that have led to an automated derivation and computer implementation of the renormalized and active-space coupled-cluster (CC) methods with Tensor Contraction Engine (TCE) are summarized. The TCE-generated renormalized and active-space CC computer codes are parallel and applicable to closedand open-shell references, enabling accurate calculations of potential energy surfaces along bond-breaking coordinates and excited states displaying a significant multireference character. The effectiveness of the new codes in describing electronic quasidegeneracies is illustrated by the renormalized CC calculations of the potential energy curve of HCl and the active-space CC calculations for the low-lying excited stated of the Be3system.