RAQET: Large‐scale two‐component relativistic quantum chemistry program package
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DOI: 10.1002/jcc.25364
Abstract: The Relativistic And Quantum Electronic Theory (RAQET) program is a new software package, which is designed for large‐scale two‐component relativistic quantum chemical (QC) calculations. The package includes several efficient schemes and algorithms for calculations involving… read more here.
Keywords: package; large scale; component relativistic; chemistry ... See more keywords
Four-component relativistic calculations of electronic excitations in tris-(allyl)-iridium complex: Influence of spin-orbit coupling on the electronic structure and excitation spectrum
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DOI: 10.1016/j.chemphys.2019.04.024
Abstract: Abstract Large-scale four-component relativistic calculations have been carried out for excited states of the tris-(allyl)-iridium complex, Ir(C3H5)3, using the relativistic polarization propagator method. The main focus was on providing insight into the lowest excited states… read more here.
Keywords: excited states; excitation; relativistic calculations; four component ... See more keywords
Four-Component Relativistic Calculations of NMR Shielding Constants of the Transition Metal Complexes—Part 2: Nitrogen-Coordinated Complexes of Cobalt
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DOI: 10.3390/ijms232113178
Abstract: Both four-component relativistic and nonrelativistic computations within the GIAO-DFT(PBE0) formalism have been carried out for 15N and 59Co NMR shielding constants and chemical shifts of a number of the nitrogen-coordinated complexes of cobalt. It was… read more here.
Keywords: four component; nmr shielding; chemical shifts; shielding constants ... See more keywords