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The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges

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Abstract

We present a series of calculations designed to identify an economical basis set for geometry optimizations and partial charge calculations on medium-size molecules, including neutrals, cations, and anions, with special emphasis on functional groups that are important for biomolecules and drug design. A new combination of valence basis functions and polarization functions, called the MIDI! basis set, is identified as a good compromise of speed and accuracy, yielding excellent geometries and charge balances at a cost that is as affordable as possible for large molecules. The basis set is optimized for molecules containing H, C, N, O, F, P, S, and Cl. Although much smaller than the popular 6-31G* basis set, in direct comparisons it yields more accurate geometries and charges as judged by comparison to MP2/cc-pVDZ calculations.

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Authors and Affiliations

  1. Department of Chemistry and Supercomputer Institute, University of Minnesota, 55455-0431, Minneapolis, MN, USA

    R. Evan Easton, David J. Giesen, Andrew Welch, Christopher J. Cramer & Donald G. Truhlar

Authors
  1. R. Evan Easton
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  2. David J. Giesen
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  3. Andrew Welch
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  4. Christopher J. Cramer
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  5. Donald G. Truhlar
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Easton, R.E., Giesen, D.J., Welch, A. et al. The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges. Theoret. Chim. Acta 93, 281–301 (1996). https://doi.org/10.1007/BF01127507

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  • DOI: https://doi.org/10.1007/BF01127507

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