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physics.chem-ph2022
Theoretical examination of QED Hamiltonian and negative-energy orbitals in relativistic molecular orbital theory
Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano
The relativistic Hartree-Fock and electron correlation methods without the negative-energy orbital problem are examined on the basis of the quantum electrodynamics (QED) Hamiltonia…
physics.chem-ph2021
The Generalized Occupation-Restricted-Multiple-Active-Space Concept in Multiconfigurational Self-Consistent Field Methods
Chen Yang, Yoshihiro Watanabe, Haruyuki Nakano
A novel concept of multiconfigurational self-consistent field method, the generalized occupation-restricted-multiple-active-space (GORMAS) is presented. GORMAS wave functions are d…