Sentence examples for corrected functional from inspiring English sources

The error estimation procedure, applied on uniform grids, provides superconvergent values of the corrected functional.

The long-range corrected functional (LC-BLYP) is overestimating the highest occupied and lowest unoccupied molecular orbital energies, energy gaps while underestimating the absorption and fluorescence wavelengths.

The measured spectral characteristics of RPQX fluorescent emitters and relevant electroluminescent devices are compared with quantum-chemical DFT/TDDFT calculations based on re-parameterized long-range corrected functional and corrected linear response solvation.

The exchange-correlation was accommodated using the PBE generalized gradient corrected functional (Perdew et al., 1997 ▶).

Next, the realigned and slice-timing corrected functional data were co-registered to the high-resolution MP-RAGE.

Two patients, in which the STARR corrected functional and anatomical defects, showed a iatrogenic rectal diverticulum anterior and posterior respectively.

The performance of a set range of several density functionals from the representative families of pure generalized gradient approximation (GGA), meta-GGA, hybrid, long range corrected (LRC) and dispersion corrected functionals were considered for their assessment in calculating binding energies associated with gas molecules (CO2 and N2) with the nitrogen containing model systems.

Although the results obtained with these corrected functionals are usually improved for most applications, there is no systematic way of improving them, and high accuracy by low levels of theory or for large molecules (i.e., >100 atoms) is difficult to achieve.

The long-range corrected functionals (LRCFs) CAM-B3LYP, 26 LC-ωPBE 27 and wB97XB 28 give λmax predictions less accurate than those obtained when using B3LYP, B3P86 or M06 for all three complexes (see also Figure 2 b).

Surprisingly, λmax values predicted by the long-range corrected functionals CAM-B3LYP, LC-ωPBE and wB97XB are less accurate than those obtained with B3LYP, B3P86 or M06 for all three complexes.

The PBEsol exchange correlation functional was employed.[ 29] PBEsol is a revision of the PBE functional, specifically tailored for solids, and has been shown to yield structural data in agreement with experiment.[ 25] This functional reproduces the structure of common London-dispersion corrected functionals without the addition of an empirical potential.