Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of AHn molecules (A=LI to F) |
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Authors: | J M L Martin J P Franois R Gijbels |
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Institution: | J. M. L. Martin,J. P. François,R. Gijbels |
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Abstract: | An alternative route toward developing basis sets for post-Hartree-Fock calculations, the hybrid bond polarization function method, is investigated. Two new basis sets, denoted 6-31G(d, p)+ B and 6-31 + G(d,p)+B, are defined for the first-row hydrides. The dissociation energies of the first-row hydride species in their respective ground states are computed using full fourth-order Møller-Plesset theory, and compared with results obtained with large polarized basis sets containing no bond functions. It is shown that results are competitive even with basis sets as large as 6-311++G(3df,3pd), while computation times are reduced by a factor of 4 to 20. On empirical grounds, the basis set superposition error should be neglected entirely. |
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