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April 1, 2024Journal of Chemical Theory and Computation

Consistent Analytical Second Derivatives of the Kohn–Sham DFT Energy in the Framework of the Conductor-Like Screening Model through Gaussian Charge Distributions

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APAnsgar PauschInstitute of Theoretical Physics

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Ansgar Pausch (2024) studied this question.

synapsesocial.com/papers/68e70daab6db643587687839https://doi.org/10.1021/acs.jctc.4c00052
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