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- W1976022856 abstract "Using sequences of Dunning's correlation consistent basis sets, cc-pVnZ (n=3,4,5), convergence of molecular properties is much slower for second-row compounds than for their first-row counterparts, both at the Hartree–Fock and at correlated levels, due to core polarization effects. By adding a single high-exponent d function to the standard cc-pVnZ basis sets, convergence is greatly accelerated. After correcting for core correlation, computed D0, re, and ωe values for a number of diatomics generally agree with experiment to better than 0.02 eV, 0.001 Å, and 5 cm−1, respectively." @default.
- W1976022856 created "2016-06-24" @default.
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- W1976022856 date "1998-01-01" @default.
- W1976022856 modified "2023-10-12" @default.
- W1976022856 title "Basis set convergence in second-row compounds. The importance of core polarization functions" @default.
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- W1976022856 doi "https://doi.org/10.1016/s0009-2614(97)01128-7" @default.
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