Sentence examples for basis sets were carried from inspiring English sources

DFT calculations at the B3LYP level of theory using the pseudo potentials of "LANL2DZ" and "LANL2TZ (Mo)/6-31G* C, N, Br, H)", Slater Type Orbital (STO) and 3-21G basetssets were carried out.

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

The following basis sets were used in the calculations.

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.

DW basis sets are overcomplete.

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.

Kinetic Energy cutoff for the plane-wave basis set were set to 400 eV.

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

20 To estimate basis set effects, the TDDFT calculations were carried out with the enhanced 6-311++G** 6-311++G**

Two sets of analyses were carried out.