## Software

- “RAQET: Large-scale two-component relativistic quantum chemistry program package”

M. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, H. Nakai,*J. Comput. Chem.*,**38**, 2333 (2018).

## Theory and Computational Method

- “Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian”

J. Seino, H. Nakai,*J. Chem. Phys.*,**136**, 244102 (2012). - “Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb Interaction”

J. Seino, H. Nakai,*J. Chem. Phys.*,**137**, 144101 (2012). - “Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules”

J. Seino, H. Nakai,*J. Chem. Phys.*,**139**, 034109 (2013). - “Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation”

Y. Nakajima, J. Seino, H. Nakai,*J. Chem. Phys.*,**139**, 244107 (2013). - “Frozen core potential scheme with a relativistic electronic Hamiltonian: theoretical connection between the model potential and all-electron treatments”

J. Seino, M. Tarumi, H. Nakai,*Chem. Phys. Lett.*,**592**, 341 (2014). - “Extension of accompanying coordinate expansion and recurrence relations method for general-contraction basis sets”

M. Hayami, J. Seino, H. Nakai,*J. Comput. Chem.*,**35**, 1517 (2014). - “Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions”

M. Hayami, J. Seino, H. Nakai,*J. Chem. Phys.*,**142**, 204110 (2015). - “Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree–Fock Method Based on the Infinite-Order Douglas–Kroll–Hess Relativistic Hamiltonian with Local Unitary Transformation”

Y. Nakajima, J. Seino, H. Nakai,*J. Chem. Theory Comput.*,**12**, 2181 (2016). - “Assessment of self-consistent field convergence in spin-dependent relativistic calculations”

M. Nakano, J. Seino, H. Nakai,*Chem. Phys. Lett.*,**657**, 65 (2016). - “Relativistic frozen core potential scheme with relaxation of core electrons”

Y. Nakajima, J. Seino, M. Hayami, H. Nakai,*Chem. Phys. Lett.*,**663**, 97 (2016). - “Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach”

M. Nakano, J. Seino, H. Nakai,*Int. J. Quantum Chem.*,**117**, e25356 (2017). - “Relativistic effect on enthalpy of formation for transition-metal complexes”

Y. Nakajima, J. Seino, H. Nakai,*Chem. Phys. Lett.*,**673**, 24 (2017). - “Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (II): The restricted open-shell approach”

M. Nakano, R. Nakamura, J. Seino, H. Nakai,*Int. J. Quantum Chem.*,**117**, e25366 (2017). - “Universal formulation of second-order generalized Møller-Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian”

M. Nakano, J. Seino, H. Nakai,*Chem. Phys. Lett.*,**675**, 137 (2017). - “Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method”

T. Oyama, Y. Ikabata, J. Seino, H. Nakai,*Chem. Phys. Lett.*,**680**, 37 (2017). - “Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions”

M. Nakano, T. Yoshikawa, S. Hirata, J. Seino, H. Nakai,*J. Comput. Chem.*,**38**, 2520 (2017). - “Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant”

M. Hayami, J. Seino, H. Nakai,*J. Chem. Phys.*,**148**, 114109 (2018). - “Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum”

M. Hayami, J. Seino, H. Nakai,*Int. J. Quantum Chem.*,**118**, e25640 (2018). - “Extension and acceleration of relativistic density functional theory based on transformed density operator”

Y. Ikabata, T. Oyama, M. Hayami, J. Seino, H. Nakai,*J. Chem. Phys.*,**150**, 164104 (2019).