Electron-Nucleus Hyperfine Coupling Calculated from Restricted Active Space Wavefunctions and an Exact Two-Component Hamiltonian.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c01005
Abstract: Exact two-component (X2C) relativistic nuclear hyperfine magnetic field operators were incorporated in X2C ab initio wavefunction calculations at the multireference restricted active space (RAS) level for calculations of nuclear hyperfine magnetic properties. Spin-orbit coupling was… read more here.
Keywords: active space; hyperfine; hyperfine coupling; exact two ... See more keywords
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00062
Abstract: Molecules containing late-row elements exhibit large relativistic effects. To account for both relativistic effects and electron correlation in a computationally inexpensive way, we derived a formulation of multiconfiguration pair-density functional theory with the relativistic exact-two-component… read more here.
Keywords: theory; pair density; functional theory; two component ... See more keywords
Analytical Gradient Theory for Density-Fitted Exact Two-Component Hartree-Fock, State-Specific Complete Active Space Self-Consistent Field, and Second-Order Møller-Plesset Perturbation Theories.
Sign Up to like & getrecommendations! Published in 2025 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.5c00405
Abstract: The exact two-component (X2C) relativistic quantum chemistry calculations can be used to describe scalar relativistic effects and spin-orbit couplings at reasonable computational cost. However, they have limited applicability to wave function-based quantum chemistry methods, particularly… read more here.
Keywords: chemistry; gradient; theory; exact two ... See more keywords