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SimpleQC Public Release (Update & Fix)
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@takafumi-shiraogawa takafumi-shiraogawa released this 24 Nov 04:46
· 16 commits to master since this release
v0.2.2
df131c8
  • Restricted and unrestricted Hartree-Fock theories for arbitrary spin states and molecular charges
  • Second-order Møller-Plesset perturbation theory (MP2) for the spin singlet state
  • Configuration interaction singles (CIS) theory for spin singlet excited-state calculations
Assets 2
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