Speaker: Anders Brakestad
Title: Metal-Ligand Interactions at the Basis Set Limit: A Benchmark with MultiWavelets
Abstract: In this presentation I will summarize a benchmarking project we are finalizing. We have generated a data set of highly precise MultiWavelet reaction energies involving transition-metal-ligand interactions, for a set of 26 transition metal reactions. Comparing the MW energies with commonly used GTO basis sets from different families, we quantify the basis set errors associated with these GTO basis sets, and arrive at some recommendations for the user - and also rediscover old truths about one of the Pople basis sets.