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CCSD Symmetric Linear Response #79

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CCSD Symmetric Linear Response #79

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@jattakumi jattakumi commented Sep 26, 2024 •
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Description

This PR implements the "symmetric" CCSD linear response function to compute polarizability within PyCC.

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Constructed the "symmetric" linear response function within 'ccresponse.py' using the perturbed amplitudes.
  • A test case (test_038_lr_sym.py) was used to compute the polarizability of H20/aug-cc-pvdz.

Status

  • Ready to go

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@lothian lothian Awaiting requested review from lothian

@JoseMadriaga JoseMadriaga Awaiting requested review from JoseMadriaga

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