Matches in SemOpenAlex for { <https://semopenalex.org/work/W1488341110> ?p ?o ?g. }
- W1488341110 endingPage "064301" @default.
- W1488341110 startingPage "064301" @default.
- W1488341110 abstract "Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-shell states of small molecules based on non-relativistic and spin-free exact two-component (SFX2C) relativistic equation-of-motion coupled-cluster (EOM-CC) as well as spin-orbital-based restricted open-shell Hartree-Fock coupled-cluster (ROHF-CC) methods are reported. Relativistic effects, the performance of the EOM-CC and ROHF-CC methods for treating electron correlation, as well as basis-set convergence have been carefully analyzed. Consideration of relativistic effects is necessary for accurate calculations on systems containing third-row (K-Kr) and heavier elements, as expected, and the SFX2C approach is shown to be a useful cost-effective option here. Further, it is demonstrated that the EOM-CC methods constitute flexible and accurate alternatives to the ROHF-CC methods in the calculations of nuclear quadrupole-coupling parameters for open-shell states." @default.
- W1488341110 created "2016-06-24" @default.
- W1488341110 creator A5033808182 @default.
- W1488341110 date "2015-08-14" @default.
- W1488341110 modified "2023-09-24" @default.
- W1488341110 title "Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods" @default.
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