Sentence examples for basis sets are applied from inspiring English sources

All electron treatment and double numerical plus polarization basis sets are applied for silicon atoms.

Therefore, to model this situation correctly, the DFT with LDA and a double-ζ-polarized basis set were applied [22].

The 6-31G d,p) basis set was applied for the C, N, O, H elements and the SDD[ 26] pseudopotential for Ru.

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.

For the Pd atoms, also a single zeta basis set has been applied.

In MD the specific symbol would be the force field atom type while in QM this would be used to specify which basis set should be applied.

The following basis sets were used in the calculations.

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