Sentence examples for basis sets are used from inspiring English sources

The double zeta-polarized basis sets are used for carbon and hydrogen atoms.

In the study, DZP basis sets are used for H, C, N, and O atoms, while a DZ basis set is used for the gold atom.

The differences become more pronounced when the larger aug-cc-pVTZ and aug-cc-pVQZ basis sets are used.

While this is not significant with a minimal basis such as that employed in semiempirical methods, it can become unphysically large when extended basis sets are used.

For the T-shaped dimers, the difference between the two binding energies is about 1 kcal mol−1, and the agreement will be more satisfactory if the larger aug-cc-pVTZ and aug-cc-pVQZ basis sets are used for SAPT calculations.

(a) PW (vasp), (b) DZP (siesta) and (c) SZP (siesta) basis sets were used.

(a) PW (vasp), (b) DZP (siesta) and (c) SZP basis sets were used.

The Stuttgart small-core pseudopotentials and corresponding basis sets were used for the core valence interactions.

The HSEh1PBE-GGA method together with 6-31G(d) basis sets were used.

The more diffused basis sets were used for Al, N, and O due to our interest in the quadrupolar parameters at the Al center of Alq3.

In these work, the diatomic basis sets were used to calculate energies or other properties of the exotic systems under study [37].