Addition and Condensation Polymerization Processes by Gould R.F. (ed.)

By Gould R.F. (ed.)

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For the sake of brevity, we will denote these basis sets as aVnZ. The aV9Z basis set corresponds to a (23 s, 17p, 9d, 8f, 7g, 6h, 5i, 4k, 3l, 2m) ? [11s, 10p, 9d, 8f, 7g, 6h, 5i, 4k, 3l, 2m] contraction. The new sets are available in Supporting Information. g. dipole and quadrupole moments), others require much greater effort, such as thermochemical properties. Recent studies on more than 180 small-to-medium size molecules demonstrated that basis sets of aV7Z quality or better are required if ‘‘chemical accuracy’’ (±1 kcal/mol) is to be uniformly achieved in the FC part of the problem using only the ‘‘raw’’ energies.

Blaudeau J-P, Brozell SR, Matsika S, Zhang Z, Pitzer RM (2000) Int J Quantum Chem 77:516–520 123 63. Christiansen PA (2000) J Chem Phys 112:10070–10074 64. Peterson KA, Dunning TH Jr (2002) J Chem Phys 117: 10548–10560 65. 1007/s00214-013-1407-z REGULAR ARTICLE Improved accuracy benchmarks of small molecules using correlation consistent basis sets David Feller • Kirk A. Peterson • Branko Ruscic Received: 3 September 2013 / Accepted: 8 October 2013 / Published online: 22 November 2013 Ó Springer-Verlag Berlin Heidelberg 2013 Abstract Improved accuracy benchmark atomization energies, equilibrium structures, and harmonic frequencies were obtained from the composite Feller–Peterson–Dixon procedure applied at the highest possible level permitted by our current hardware and software.

Dunham JL (1932) Phys Rev 41:721 4 Conclusions New all-electron correlation consistent basis sets of tripleand quadruple-zeta quality have been optimized for In–Xe and Tl–Rn using the DKH scalar relativistic Hamiltonian. The new sets (cc-pVmZ-DK, aug-cc-pVmZ-DK, and ccpwCVmZ-DK with m = T and Q) appear to have very similar basis set incompleteness errors as the previously developed PP-based correlation consistent sets. The new sets can be used in general, all-electron scalar relativistic calculations or in PP-based composite thermochemistry approaches to account for scalar relativistic effects on light atoms and provide corrections for the pseudopotential approximation.

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