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Theoretica chimica acta

, Volume 93, Issue 5, pp 281–301 | Cite as

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

  • R. Evan Easton
  • David J. Giesen
  • Andrew Welch
  • Christopher J. Cramer
  • Donald G. Truhlar
Article

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.

Key words

Bond length Bond angle Atomic partial charges Ab initio d polarization functions 

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Copyright information

© Springer-Verlag 1996

Authors and Affiliations

  • R. Evan Easton
    • 1
  • David J. Giesen
    • 1
  • Andrew Welch
    • 1
  • Christopher J. Cramer
    • 1
  • Donald G. Truhlar
    • 1
  1. 1.Department of Chemistry and Supercomputer InstituteUniversity of MinnesotaMinneapolisUSA

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