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Add DFT PECs #15

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chiang-yuan opened this issue Oct 24, 2024 · 1 comment

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chiang-yuan commented Oct 24, 2024 •

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Add PBE, PBE0 diatomics using local orbitals (or plane wave w/ high energy cutoff and wavefunction init)
wB97M-V (?)

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chiang-yuan commented Nov 5, 2024

Add some PECs (HH, LiLi ,CC, OO, NN, ...) (Add ORB v2 #18)

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