Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of AHn molecules (A=LI to F)
✍ Scribed by J. M. L. Martin; J. P. François; R. Gijbels
- Publisher
- John Wiley and Sons
- Year
- 1989
- Tongue
- English
- Weight
- 992 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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 Mprller-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.