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Combine perturbative corrections into main CI program #1

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mortenpi opened this issue Apr 20, 2019 · 0 comments
Open

Combine perturbative corrections into main CI program #1

mortenpi opened this issue Apr 20, 2019 · 0 comments

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@mortenpi
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Currently the 1st order perturbative estimates of the disabled Hamiltonian terms are done with a separate program in a follow-up calculation. The PT estimates should really be done at the end of the CI calculation, since it would avoid re-calculating the angular coefficients etc., and would make for better UX.
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@mortenpi