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Adaptive Molpro Grid #51

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susilehtola opened this issue Jul 3, 2023 · 0 comments
Open

Adaptive Molpro Grid #51

susilehtola opened this issue Jul 3, 2023 · 0 comments
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new-functionality Adds a capability to GauXC

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@susilehtola
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The recent article J. Chem. Phys. 157, 234106 (2022) describes the Adaptive Molpro Grid (AMG), which is based on pretabulated atomic trial densities and a proxy LDA energy functional.
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@susilehtola @wavefunction91