Improving the Performance of Direct Coupled Cluster Analytical Gradients Algorithms

August 10, 2005

Journal Article

Improving the Performance of Direct Coupled Cluster Analytical Gradients Algorithms

Abstract

The flexibility offered by the coupled cluster (CC) energy functional is exploited to solve for the CC T amplitudes and the CC response ? amplitudes simultaneously as opposed to the traditional two-stage (first for T and then for ? for the converged T) approach. We have shown numerically that the proposed scheme does not suffer from convergence failures or unmanageable increases in cost. The potential advantages of the proposed scheme for integral direct atomic orbital basis set CC formulations are discussed.

Revised: December 13, 2005 | Published: August 10, 2005

Citation

Perera S.A., P.B. Rozyczko, R.J. Bartlett, and S. Hirata. 2005. Improving the Performance of Direct Coupled Cluster Analytical Gradients Algorithms. Molecular Physics 103. PNNL-SA-46990.