Naresh’s paper is published in JCP!

It has been a while since we have had a post on the group website. Part of the reason for this is that Kurt has been teaching General Chemistry for the first time this semester (his review of the experience: lots of work, but fun otherwise).

But while he was doing that, the rest of the group continued working hard. Today, Naresh’s first paper in the group was published in JCP! In this paper, Naresh takes our previous implementation of multicomponent HBCI and (1) extends it to excited states and (2) implements the perturbative energy correction. Both of these are important extensions for a fully featured multicomponent HBCI method and appear to perform well.

Kurt also added some results to the study about how to best benchmark multicomponent methods for excited states using FGH. He has had these ideas since at least his first semester at Mizzou. Basically, in order to get appropriate FGH reference results you need to restrain the electronic basis to not follow the quantized particle when performing FGH.

Link to paper:

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