Combining low-cost electronic structure theory and low-cost parallel computing architecture

Physical Chemistry Chemical Physics, vol. 26, pp. 16567–16578

Abstract

< 3 can be computed, which generally restricts the achievable accuracy in terms of the one-particle basis set. Particularly, the implementation of the ωB97X-3c method now enables higher accuracy with this setting which, in turn, provides the most efficient implementation accessible with consumer-grade hardware. We furthermore show that the implemented 3c methods can be combined with the hh-TDA formalism. This gives new and efficient low-cost multi-configurational excited states methods, which are benchmarked for the description of lowest vertical excitation energies in this work. All in all, the combination of these efficient electronic structure theory methods with affordable highly parallelized computing hardware provides an optimal computational and monetary cost to accuracy ratio.

Authors 2

1. Pit Steinbach Aachen Institute for Physical Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute for Physical Chemistry, RWTH Aachen University, Melatener Str. 20, 52074 Aachen, Germany

2. Christoph Bannwarth corresponding Aachen Institute for Physical Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute for Physical Chemistry, RWTH Aachen University, Melatener Str. 20, 52074 Aachen, Germany