Sentence examples for basis sets were proposed from inspiring English sources

The relevance of polarization functions was pointed out by Hariharan and Pople in cited reference CR8, and the popular 6-31G* and 6-31G** basetssets were proposed.

After that, a strategy of grouping training set was proposed on the basis of deduction of ensemble learning theory.

The original basis sets were augmented by a single tight s-type basis function.

The following basis sets were used in the calculations.

DW basis sets are overcomplete.

The results obtained with the contracted basis sets are compared to the values obtained with our extended basis sets and to the standard 6-311G baset set from literature.

Nevertheless, when using DFT, the choice of basis set is considered to be insignificant because the convergence of DFT to the basis-set limit with increasing size of basis set is relatively quick, thus small basis sets are preferred [9].

Different basis sets are considered in each branch.

B3LYP and B3P86 functionals with 6-31G** baset set were used.

A set of generalized Bernstein basis functions was proposed in [20], constructing a type of Q-Bézier curve with multiple shape parameters.

The DZP (siesta) basis set was used.