https://www.selleckchem.com/pr....oducts/ag-221-enasid
Our model is found to be able to type using the local chemical environments, in a way highly in accordance with chemists' intuition.In this work, we present a one-step second-order converger for state-specific (SS) and state-averaged (SA) complete active space self-consistent field (CASSCF) wave functions. Robust convergence is achieved through step restrictions using a trust-region augmented Hessian (TRAH) algorithm. To avoid numerical instabilities, an exponential parameterization of variational configuration parameters is e
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