期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 119, 期 5-6, 页码 511-521出版社
SPRINGER
DOI: 10.1007/s00214-008-0419-6
关键词
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Configuration interaction and coupled cluster calculations are reported for He-2 using various orbital basis sets of the d-aug-AVXZ type, with the results being extrapolated to the one electron basis set limit both with counterpoise and without counterpoise correction. A generalized uniform singlet- and triplet-pair extrapolation scheme has been utilized for such a purpose. Using appropriate corrections to mimic full configuration interaction, the energies were predicted in excellent agreement with the best available estimates. The results also suggest that extrapolation to the complete basis set limit may be a general alternative to the counterpoise correction that yields a more accurate potential energy while being more economical.
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