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Explore "approximate" gradients #4

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WardLT opened this issue Dec 14, 2022 · 1 comment
Open

Explore "approximate" gradients #4

WardLT opened this issue Dec 14, 2022 · 1 comment
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Gordon-Bell Tasks focused for scaling up

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@WardLT
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WardLT commented Dec 14, 2022 •
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We cannot get gradients with MP2 in NWChemEx (yet!) and they are additional expense anyway.

What happens if we train without gradients or using numerical approximations of 1 or more directions?
@WardLT WardLT added the Gordon-Bell Tasks focused for scaling up label Dec 14, 2022
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WardLT commented Dec 14, 2022 •
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Update from SPEC (excited states):

  • CC has 95% complete gradients (missing just one term). Are they "close enough" to be useful?
    • They have it for "singles and doubles," which is generally accepted to be better than MP2
    • Not yet sure what the timeline for it is (check in with them in mid/late-Jan about it)

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