All backends provide energy and gradient, and can output an analytical Hessian in ORCA.hess format via --dump-hessian. An optional implicit-solvent correction (xTB) is also available via --solvent.
This repository contains code for the BOPTEST framework that is being developed as part of the IBPSA Project 2 and was previously developed as part of the IBPSA Project 1. Visit the BOPTEST Home Page ...
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