A Fast, Parallel CCSDTQ Implementation

Devin Matthews, University of Texas

A new Couples Cluster with Single, Double, Triple and Quadruple excitations (CCSDTQ) implementation is presented which emphasizes computational efficiency and parallelization. At the heart of the program is the use of the spin-adapted cluster amplitudes for closed-shell references, which reduces the number of amplitudes that must be stored and the number of contractions that must be done, and which greatly simplifies the implementation of the method.

Abstract Author(s): D. A. Matthews, J. F. Stanton