Abstract
In the current paper we address the optimal selection of basis set for carbohydrates. The following basis sets are used with B3LYP method: 6-31G(d), 6-31G(d,p) 5d, 6-31+G(d,p), 6-311+G(d,p), 6-311++G(d,p), 6-311+G(2d,2p), and 6-311++G(2d,2p). The following molecules were used for the comparison: water, conformers of α-l-fucose, and β-d-glucose. The 6-31G(d) or 6-31G(d,p) basis set in combination with B3LYP functional provide unacceptably poor results for carbohydrates. (Although the HF/6-31G(d) results are quite good.) The introduction of the diffuse functions on heavy atoms is necessary for good results if B3LYP functional is used (suggested methods are B3LYP/6-31+G(d,p) or 6-311+G(d,p), the latter is closer to basis set limit). The introduction of the diffuse functions (++) on hydrogen atoms is not necessary if B3LYP or other density functional method is used for carbohydrates
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