Abstract:The past decade has seen a great increase in the application of high-throughput
computation to a variety of important problems in chemistry. However, one area which
has been resistant to the high-throughput approach is multireference wave function
methods, in large part due to the technicalities of setting up these calculations and
in particular the not always intuitive challenge of active space selection. As we look
towards a future of applying high-throughput computation to all areas of chemistry,
it is impo… Show more
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