Combining Accuracy and Efficiency: An Incremental Focal-Point Method Based on Pair Natural Orbitals

• Published in: Journal of chemical theory and computation Vol. 13; no. 12; pp. 6023 - 6042
• Main Authors: Fiedler, Benjamin, Schmitz, Gunnar, Hättig, Christof, Friedrich, Joachim
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.12.2017
• Subjects: Accuracy; Binding energy; Efficiency; Mathematical analysis; Molecular chains; Molecular clusters; Orbitals; Parallel processing

In this work, we present a new pair natural orbitals (PNO)-based incremental scheme to calculate CCSD­(T) and CCSD­(T0) reaction, interaction, and binding energies. We perform an extensive analysis, which shows small incremental errors similar to previous non-PNO calculations. Furthermore, slight PN...