Efficient Method for the Computation of Frozen-Core Nuclear Gradients within the Random Phase Approximation.
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DOI: 10.1021/acs.jctc.2c00774
Abstract: A method for the evaluation of analytical frozen-core gradients within the random phase approximation is presented. We outline an efficient way to evaluate the response of the density of active electrons arising only when introducing… read more here.
Keywords: core; within random; approximation; frozen core ... See more keywords