Ab initio modeling of carbohydrates: On the proper selection of computational methods and basis sets

PHYS 526

Udo Schnupf, udo.schnupf@ars.usda.gov1, J. L. Willett, JL.Willett@ars.usda.gov2, Wayne B. Bosma, bosma@bradley.edu3, and F. A. Momany, frank.momany@ars.usda.gov2. (1) National Center for Agricultural Utilization Research, United States Department of Argriculture, 1815 N. University St., Peoria, IL 61604, (2) National Center for Agricultural Utilization Research, United States Department of Agriculture, 1815 N. University St., Peoria, IL 61604, (3) Department of Chemistry, Bradley University, 1501 W. Bradley Ave., Peoria, IL 61625
With the development of faster computer hardware and quantum mechanical software it has become more feasible to study large carbohydrate molecules via quantum mechanical methods. In the past, studies of carbohydrates were restricted to empirical/semiempirical methods and Hartree Fock. In the last decade this has changed and more than ever carbohydrates are studied using DFT methods. The application of DFT methods for modeling carbohydrates generates a common question in the scientific community on how accurately energies, structures, and properties can be determined. Further, one should ask what DFT methods and basis sets should be use in order to produce a high quality results. In the current paper we address the issue of selecting a proper DFT method and optimal basis set for carbohydrates. In addition, we make some comparisons to MP2 and CCSD studies. Further, we will discuss the issue of selecting a useful conformational space to study carbohydrates.
 

PHYS Poster Session - General Theory
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008