Sentence examples for basis set on from inspiring English sources

To obtain these optical properties, time-dependent density functional theory (TD-DFT) calculation with B3LYP functional were used with 3 21G(d) basis set on the geometrically optimized structure containing net charge of 0 and –1 for the absorption and EL peaks, respectively.

Effect of basis set on the fragmentation energy of clusters is very little, but similar trend is observed for different basis set nevertheless.

The B3LYP functional was used with the LANL2DZ basis set with effective core potential on iron and the 3 21G basis set on all other elements to calculate ΔH.

Table 3 Uranium-catechol aqueous Gibbs free energies (Hartrees/molecule) and charges as calculated with the B3LYP/6-31G d B3LYP/6-31G don H,pC and O and the Stuttgart ECP60MWbasisU usetg the natural bond orbital analysis program [103–107] witH Gaussian 03 (FrisCh et and, 2004).

EPR parameters for these models were computed by solving the coupled-perturbed self-consistent field equations as implemented in Orca 2.9.1, using the B3LYP hybrid functional and the TZVP basis set on all atoms except iron, for which CP PPP) was used.

Researchers have employed the gradient-corrected DFT (6-31G baset set) on heavy atoms [49, 50].

In order to find the basis set effect on the structure, vibrational frequencies, and electronic transitions, we use another basis set def2-TZVP includes polarization function for Mn element in complex 1.

The obtained results indicate that TD-PBE1PBE and TD-B3LYP methods predict the excitation energies with the 6-311++G 2d,2p) basis set based on B3LYP/6-311G d,p) optimized geometries for (Cz N, (Cz-co-Fl N and (Cz-co-Fl N in good agreement with experimental data.

Zernike moments are constructed by a set of complex polynomials which form a complete orthogonal basis set defined on the unit disk x 2 + y 2 ≤ 1.

Therefore we can not perform such a deep analysis of theory level and basis set influence on p K a prediction capability from EEM atomic charges, as was done for QM QSPR models by Gross et al. [22] or Svobodova et al. [24].

VandeVondele, J. & Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases.