Relativistic CI calculation using reduced frozen-core approximation
論文 (16件):
Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano. Generalized Foldy-Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians. Journal of Computational Chemistry. 2024
Ippei Tsuzuki, Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano. Two-component transformation inclusive contraction scheme in the relativistic molecular orbital theory. Chemical Physics Letters. 2024. 840. 141146-141146
Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano. Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory. The Journal of chemical physics. 2023. 159. 5
K Kanemaru, Y Watanabe, N Yoshida, H Nakano. Application of the reference interaction site model self-consistent field method based on the Dirac-Hartree-Fock wave function to a chemical reaction. IOP Conference Series: Materials Science and Engineering. 2023. 1280. 1. 012002-012002
Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano. Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model. Journal of Computational Chemistry. 2023. 44. 1. 5-14
Hiroko Moriyama, Hiroshi Tatewaki, Yoshihiro Watanabe, Haruyuki Nakano. Molecular Spinors Suitable for Four-Component Relativistic Correlation Calculations: Studies of LaF+ and LaF Using Multiconfigurational Quasi-Degenerate Perturbation Theory. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 2009. 109. 9. 1898-1904
Recent Advances in Computational Chemistry Vol. 5, "RECENT ADVANCES IN RELATIVISTIC MOLECULAR THEORY" pp. 247-255, PROPHET4R: Four-Component Relativistic Atomic and Molecular Program Suite
World Scientific 2004