New paper on electronic hydrogen-atom basis sets for multicomponent calculations in ACS Omega

Irina’s paper has been published in ACS Omega! In this paper, she shows that if you include additional electronic basis functions with exponents optimized to reproduce protonic densities, you can greatly reduce the number of electronic basis functions needed for a given level of accuracy of the protonic density or multicomponent CCSD(T) proton affinities. This study has been a long time coming and while there are definitely other ways you could design electronic basis sets for multicomponent calculations, we think the basis sets introduced here should be useful for our ongoing research into multicomponent CC calculations as they will reduce both the memory and computational cost of such calculations.

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