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Evaluation of Density Functionals and Basis Sets for Carbohydrates.

Gábor I Csonka1, Alfred D French1, Glenn P Johnson1

  • 1Department of Inorganic and Analytical Chemistry, Budapest University of Technology, Szent Gellért tér 4, Budapest, H-1521 Hungary, Southern Regional Research Center, U.S. Department of Agriculture, 1100 Robert E. Lee Boulevard, New Orleans, Louisiana 70124, and Departamento de Química Orgánica-CIHIDECAR, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina.

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Accurate calculations of saccharide conformations require advanced methods. M05-2X and other density functional approximations (DFAs) show promise, outperforming B3LYP for relative energy predictions in these carbohydrate systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Carbohydrate Chemistry

Background:

  • Accurate prediction of saccharide conformations is crucial for understanding their biological roles.
  • Existing computational methods require validation for their reliability in modeling these complex molecules.

Purpose of the Study:

  • To establish reference relative energies for gas-phase saccharide conformations using high-level ab initio calculations.
  • To evaluate the performance of various density functional approximations (DFAs) and basis sets against these reference values.

Main Methods:

  • Correlated ab initio wave function calculations using the MP2/aug-cc-pVTZ model chemistry.
  • Comparison of results with Hartree-Fock, pure DFAs (LSDA, PBEsol, PBE, TPSS), and hybrid DFAs (B3PW91, B3LYP, PBEh, M05-2X).
  • Systematic testing of multiple basis sets, including 6-31G*, 6-31+G**, and cc-pVTZ variants.

Main Results:

  • Conformational energies for the tested saccharides (α-/β-d-allopyranose, 3,6-anhydro-4-O-methyl-d-galactitol, β-d-glucopyranose) varied by approximately 7 kcal/mol.
  • The 6-31+G** basis set was found to be the minimum for reliable DFA relative energies, with 6-311+G** offering more converged results.
  • M05-2X demonstrated the best agreement with MP2 reference energies, particularly with a dense DFT grid, while B3LYP performed poorly.

Conclusions:

  • Hybrid functionals like PBEh and TPSSh, along with nonempirical PBE and TPSS, offer superior performance over B3LYP for saccharide conformational studies.
  • The M05-2X functional shows significant potential for accurate saccharide conformational analysis when employed with appropriate computational settings.
  • Optimized geometries from smaller basis sets can be effectively used for single-point energy calculations with larger basis sets.