Computational convergence of electronic
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Eric Magnusson; Nigel W. Moriarty
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Article
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1993
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John Wiley and Sons
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English
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Calculations of binding energies and optimum geometries of compounds of the series M(H,O) + with M = Sc to Zn have been carried out and compared with gas-phase experimental data and with the Rosi and Bauschlicher MCPF calculations. Hartree-Fock calculations and correlated calculations at MP2, MP4, a