coupled cluster systems

GPX is publicly available! Exact GPR, Sparse GPR, scalable implementation with Lanczos approximation of the log marginal likelihood, randomly pivoted cholesky for induced point selection, automatic differentiation of arbitrary kernels, interface with scipy optimizers and NLopt optimizers! Still WIP and more to come!

Cignoni, E.; Mazzeo, P.; Arcidiacono, A.; Cupellini, L. & Mennucci, B.

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MOLECOLAB - Research Group at the Department of Chemistry of the University of Pisa
Via Giuseppe Moruzzi, 13 - 56124 Pisa, Italy
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