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- W2061470523 abstract "The LCAO Hartree-Fock-Slater method is evaluated by comparing results of this method obtained in an accurate STO basis for a series of small diatomic molecules with experimental data and with results of Hartree-Fock calculations. It is found that the Xα potential, if applied with the same care as the Hartree-Fock potential (i.e., comparable basis set quality, etc.), leads to results that are at least as close to experiment as Hartree-Fock results. Because the HFS method is relatively fast, it can be used easily for calculations on transition-metal complexes, even in calculations with STO basis sets of double-zeta quality or better. Calculated ionization energies, core-electron energy shifts, spectroscopic term energies, infrared and Raman data, and electronic structures calculated for transition-metal complexes compare excellently with experiment." @default.
- W2061470523 created "2016-06-24" @default.
- W2061470523 creator A5023323854 @default.
- W2061470523 creator A5029676676 @default.
- W2061470523 date "2009-06-18" @default.
- W2061470523 modified "2023-10-10" @default.
- W2061470523 title "Evaluation of the LCAO Hartree-Fock-Slater method: Applications to transition-metal complexes" @default.
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- W2061470523 doi "https://doi.org/10.1002/qua.560140814" @default.
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