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Creators/Authors contains: "Marin, Kevin"

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  1. ; ; ; ; ; ; ; ; ; ; et al (, The Journal of Chemical Physics)
    Forte is an open-source library specialized in multireference electronic structure theories for molecular systems and the rapid prototyping of new methods. This paper gives an overview of the capabilities of Forte, its software architecture, and examples of applications enabled by the methods it implements. 
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  2. ; ; (, The Journal of Chemical Physics)
    Theoretical simulations are critical to analyze and interpret the x-ray absorption spectrum of transient open-shell species. In this work, we propose a model of the many-body core-excited states of symmetric diradicals. We apply this model to analyze the carbon K-edge transitions of o-, m-, and p-benzyne, three organic diradicals with diverse and unusual electronic structures. The predictions of our model are compared with high-level multireference computations of the K-edge spectrum of the benzynes obtained with the driven similarity renormalization group truncated to third order. Our model shows the importance of a many-body treatment of the core-excited states of the benzynes and provides a theoretical framework to understand which properties of the ground state of these diradicals can be extracted from their x-ray spectrum. 
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