* Hartree-Fock (up to ~5000 basis)

  - Non-relativistic restricted open-shell, unrestricted HF
  - Scalar relativistic HF
  - 2-component relativistic HF
  - 4-component relativistic Dirac-Hartree-Fock
  - Density fitting HF
  - Second order SCF
  - General JK contraction function
  - DIIS, EDIIS, ADIIS and second order solver
  - SCF wavefunction stability analysis
  - Generalized Hartree-Fock (GHF)


* DFT (up to ~5000 basis)

  - Non-relativistic restricted, restricted open-shell, unrestricted Kohn-Sham
  - Scalar relativistic DFT
  - Density fitting DFT
  - General XC functional evaluator (for Libxc or XcFun)
  - General AO evaluator


* TDDFT

  - TDHF (and density-fitting TDHF)
  - TDDFT (and density-fitting TDDFT)
  - TDHF gradients
  - TDDFT gradients


* General CASCI/CASSCF solver (up to ~3000 basis)

  - State-average CASCI/CASSCF
  - State-specific CASCI/CASSCF for excited states
  - Multiple roots CASCI
  - Support DMRG as plugin CI solver to do DMRG-CASSCF
  - Support FCIQMC as plugin CI solver to do FCIQMC-CASSCF
  - UHF-based UCASSCF
  - Density-fitting CASSCF
  - DMET-CAS and AVAS active space constructor


* MP2 (up to ~200 occupied, ~2000 virtual orbitals)

  - Canonical MP2
  - Density-fitting MP2
  - MP2-F12


* CCSD (up to ~100 occupied, ~1500 virtual orbitals)

  - canonical RCCSD, UCCSD
  - canonical RCCSD, UCCSD lambda solver
  - RCCSD and UCCSD 1-particle and 2-particle density matrices
  - CCSD gradients
  - EOM-IP/EA/EE-CCSD
  - RCC2
  - Density-fitting CCSD


* CCSD(T)

  - Canonical RCCSD(T) and UCCSD(T)
  - Canonical RCCSD(T) 1- and 2-particle density matrices
  - Canonical RCCSD(T) gradients


* CI

  - RCISD and UCISD
  - RCISD and UCISD 1, 2-particle density matrices
  - Selected-CI
  - Selected-CI 1, 2-particle density matrices


* Full CI

  - Direct-CI solver for spin degenerated Hamiltonian
  - Direct-CI solver for spin non-degenerated Hamiltonian
  - 1, and 2-particle transition density matrices
  - 1, 2, 3, and 4-particle density matrices
  - CI wavefunction overlap


* Gradients

  - Non-relativistic RHF gradients
  - 4-component DHF gradients
  - Non-relativistic DFT gradients
  - Non-relativistic CCSD gradients
  - Non-relativistic TDHF and TDDFT gradients


* Hessian

  - Non-relativistic RHF hessian
  - Non-relativistic RKS hessian

* Properties

  - Non-relativistic RHF, UHF, RKS, UKS NMR shielding
  - 4-component DHF NMR shielding
  - Non-relativistic RHF, UHF spin-spin coupling
  - 4-component DHF spin-spin coupling
  - Non-relativistic UHF, UKS hyperfine coupling
  - 4-component DHF hyperfine coupling
  - Non-relativistic UHF, UKS g-tensor
  - 4-component DHF g-tensor
  - Non-relativistic UHF zero-field splitting
  - Molecular electrostatic potential (MEP)

* MRPT

  - Strongly contracted NEVPT2
  - DMRG-NEVPT2
  - IC-MPS-PT2


* Extended systems with periodic boundary condition

  - gamma point RHF, UHF, RKS, UKS
  - gamma point TDDFT, MP2, CCSD
  - PBC RHF, UHF, RKS, UKS with k-point sampling
  - PBC RCCSD and UCCSD with k-point sampling
  - PBC k-point EOM-IP/EA-CCSD
  - PBC AO integrals
  - PBC MO integral transformation
  - PBC density fitting
  - Smearing for mean-field calculation
  - Low-dimensional (0D, 1D, 2D) PBC systems
  - TDHF and TDDFT with k-point sampling


* AO integrals

  - Interface to call Libcint library
  - 1-electron real-GTO and spinor-GTO integrals
  - 2-electron real-GTO and spinor-GTO integrals
  - 3-center 1-electron real-GTO and spinor-GTO integrals
  - 3-center 2-electron real-GTO and spinor-GTO integrals
  - General basis value evaluator (for numeric integration)
  - PBC 1-electron integrals
  - PBC 2-electron integrals
  - F12 integrals


* MO integrals

  - 2-electron integral transformation for any integrals provided by
    Libcint library
  - Support for 4-index integral transformation with 4 different orbitals
  - PBC 2-electron MO integrals


* Localizer

  - Boys
  - Edmiston
  - Meta-Lowdin
  - Natural atomic orbital (NAO)
  - Intrinsic atomic orbital (IAO)
  - Pipek-Mezey


* Geometry optimization

  - RHF, RKS, RCCSD with pyberny geometry optimizer


* D2h symmetry and linear molecule symmetry

  - Molecule symmetry detection
  - Symmetry adapted basis
  - Label orbital symmetry on the fly
  - Hot update symmetry information
  - Function to symmetrize given orbital space


* Tools

  - fcidump
  - molden
  - cubegen
  - Molpro XML reader
