A configuration‐based heatbath‐CI for spin‐adapted multireference electronic structure calculations with large active spaces
Mihkel Ugandi,
Michael Roemelt
Abstract:This work reports on a spin‐pure configuration‐based implementation of the heatbath configuration interaction (HCI) algorithm for selective configuration interaction. Besides the obvious advantage of being spin‐pure, the presented method combines the compactness of the configurational ansatz with the known efficiency of the HCI algorithm and a variety of algorithmic and conceptual ideas to achieve a high level of performance. In particular, through pruning of the selected configurational space after HCI select… Show more
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