Abstract
The recently prepared well-tempered Gaussian basis sets were tested in SCF and MC SCF calculations on N2 and P2 over a wide range of internuclear distances. The basis sets were flexible enough to yield excellent results. For N2, the SCF results were: Re = 2.015 ao, Ee = -108.9920h, and De = 5.18 eV; the MC SCF results: Re = 2.084a, Ee = -109.1251 h, and De= 8.80 eV. For P2, the SCF results were: Re = 3.505ao, Ee = -681.4936 h, and De = 1.58 eV; the MC SCF results: Re = 3.640 ao, Ee =-681.5739 h, and De = 3.76 eV. The obtained wave-functions were used to calculate values of selected one-electron properties at a large number of internuclear distances.
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Klobukowski, M., Huzinaga, S. (1986). Well-Tempered Gaussian Basis Sets in SCF and MC SCF Calculations on N2 and P2 . In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_10
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DOI: https://doi.org/10.1007/978-94-009-4746-7_10
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