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Pull requests: fishjojo/pyscf

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Pull requests list

finish isdf for eri.
#5 by NingZhang1 was closed Jan 3, 2024 Loading…
enable QM/MM to compute nuclear gradients w.r.t MM particles
#4 by MoleOrbitalHybridAnalyst was merged Mar 20, 2023 Loading…
finite size gaussian radii for MM charges in QM/MM
#3 by MoleOrbitalHybridAnalyst was merged Jul 22, 2022 Loading…
1
Add UKS to pyscfad
#2 by yangjunjie0320 was closed Aug 5, 2022 Loading…
Add UHF to pyscfad
#1 by yangjunjie0320 was merged Sep 28, 2021 Loading…
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