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ARS Home » Midwest Area » Peoria, Illinois » National Center for Agricultural Utilization Research » Plant Polymer Research » Research » Publications at this Location » Publication #226620
Title: How to select basis sets and computational methods for carbohydrate modeling

Author
item Schnupf, Udo
item Willett, Julious
item BOSMA, WAYNE - BRADLEY UNIV/CHEM DEPT
item Momany, Frank

Submitted to: Midwest Theoretical Chemistry Conference
Publication Type: Abstract Only
Publication Acceptance Date: 6/1/2008
Publication Date: 6/28/2008
Citation: Schnupf, U., Willett, J.L., Bosma, W.B., Momany, F.A. 2008. How to select basis sets and computational methods for carbohydrate modeling. Midwest Theoretical Chemistry Conference. xx.

Interpretive Summary:

Technical Abstract: In the last decade there have been significant improvements in computer hardware but also in development of quantum mechanical methods. This makes it more feasible to study large carbohydrate molecules via quantum mechanical methods whereas in the past studies of carbohydrates were restricted to empirical/semiempirical methods and Hartree Fock. As a result, more and more carbohydrates studies, using DFT methods, have appeared in the chemical literature. 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.