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rodft second derivatives are computed numerically #855

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edoapra opened this issue Aug 28, 2023 · 0 comments
Open

rodft second derivatives are computed numerically #855

edoapra opened this issue Aug 28, 2023 · 0 comments
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@edoapra
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edoapra commented Aug 28, 2023

Describe the bug
rodft second derivatives are computed numerically.
Instead, they should be computed analytically.

To Reproduce

geometry
 he 0 0  0.9498
 he 0 0 -0.9498
end

basis
 * library 6-31g
end

dft
  rodft
  mult 3
end

task dft freq
@edoapra edoapra added the bug label Aug 28, 2023
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