Hamiltonians

• non-relativistic one-component (1c) Hartree-Fock (HF) and Kohn-Sham (KS)
• HF/KS with the second-order Douglas-Kroll-Hess one-electron scalar relativistic corrections
• relativistic 2c HF/KS with the X2C transformed one-electron Dirac Hamiltonian (1eX2C)
• relativistic 4c matrix/modified Dirac-Hartree-Fock (mDHF) and Dirac-Kohn-Sham (mDKS)
• scalable speed of light
• scalable spin-orbit interaction

DFT non-collinear functionals

• local (SVWN5)
• GGA (PBE,BLYP,KT2,BP86,PP86)
• hybrid (PBE0,B3LYP)

Wave function models

• Kramers restricted determinant for closed-shell singlets
• Kramers unrestricted determinant for high-spin open-shells

Nuclear charge distribution models

• point
• finite Gaussian-type

Integral evaluation techniques

• analytic with an in-built restricted kinetic balanced (RKB) condition for the small-component
• resolution-of-the-identity for the Coulomb two-electron term (RI-J)
• one-center approximation for the SSSS-type electron repulsion integrals

Additional features

• DIIS convergence acceleration
• solvation PCM & COSMO models
• molecular orbital analysis for HF/KS Hamiltonians
• diagonalization-free SCF for closed-shell singlets
• averaged-of-configuration approach for atomic calculations
• parallel execution on shared-memory parallel architectures (SMPs)