Coupled-cluster (CC) theory is one of the most accurate ab initio quantum-chemical methods. Coupled cluster with singles, doubles, and non-iterative triples (CCSD(T)) is often referred to as the “gold standard” method in quantum chemistry. However, the computational cost of many CC methods limits its applicability to small molecules consisting of 10-12 atoms only. To calculate optimized geometries and electronic properties, such as dipole moments, with CC theory, analytic gradients are required. Analytic gradients incur an even higher computational cost. The higher cost of analytic CC gradients further inhibits system large system sizes. To expand the applicability of CC gradients, a massively parallel CCSD(T) gradient has been implemented.

Implementation of parallel coupled cluster gradient

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.