A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

• Published in: The Journal of chemical physics Vol. 146; no. 16; pp. 164105 - 164135
• Main Authors: Saitow, Masaaki, Becker, Ute, Riplinger, Christoph, Valeev, Edward F., Neese, Frank
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 28.04.2017
• Subjects: Basis functions; Clusters; Coupling (molecular); Domains; Electron spin; Formalism; Integral transforms; Perturbation theory; Redesign; Scaling; Very high frequencies; Wave functions

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O...