SimpleQC Public Release 🚀🚀🚀

• 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
• Kohn-Sham density functional theory (KSDFT) with the LDA exchange functional for the spin singlet state

SimpleQC Public Release (Update & Fix)

• 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

SimpleQC Public Release (Update & Fix)

• 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

SimpleQC Public Release (Update)

• 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

Full Changelog: v0.1.2...v0.2.0

SimpleQC Public Release (Update)

Restricted and unrestricted Hartree-Fock theories for molecules

SimpleQC Public Release (Update)

Restricted and unrestricted Hartree-Fock theories for molecules

SimpleQC Public Release (Update)

Restricted and unrestricted Hartree-Fock theories for molecules

SimpleQC Public Release

v0.0.1

change a name of test directory for HF

SimpleQC Public Release

v0.0.0

add LICENSE.md