Sentence examples for basis set for the from inspiring English sources

In optics, Zernike orthonormal polynomials are commonly used as a basis set for the expansion of wavefront phase distortions.

It turns out that B3LYP, combined with the 6-31G d,p) basis set for the ground-state optimization, and with the 6-311G d 6-311G d set for the TD-PBE0 calculations,pyields reliabasisuxochromic setfor when the solvation effects are incalculationse model.

The atomic orbitals that provide the so-called basis set for the molecular orbitals (i.e., those from which the MOs are constructed) are the carbon 2s and 2p orbitals and the hydrogen 1s orbitals.

The various reaction intermediaries and transition states were optimized over a cluster of five Pt atoms at the B3LYP-D3/6-31+G d,p) level of theory for ethanol with the SBKJC ECP basis set for the metal atoms.

The generator coordinate method (GCM) has been used to design basis sets that properly represent the electronic density on the Mo and O atoms for all electron calculations, while a variant of the GCM method has been employed to design a valence basis set for the Mo atom for the pseudopotential calculations.

We employ the recently proposed DWs[18] as a basis set for the projection.

The geometry optimisation of Alq3 (both the facial and the meridional isomer) was done using 6-31G(d) basis set for all the atoms.

The molecules 2 and 3 were optimised with the 6-31G** baset set for CHN and the LANL2TZ(f) ECP/basis set for Ru at the DFT level with the B3LYP functional.

Quantitative estimates of secondary structural contributions were made with Selcon [42] using the spectral basis set for proteins in the Olis Global Works™ software package (Olis Inc., Bogart, GA).

Quantitative estimates of the secondary structural contributions were made with VARSLC [67] using the spectral basis set for proteins implemented in the Olis Global Works™ software package (Olis Inc., Bogart, GA).

LACVP* basis set uses the Hay Wadt ECP basis set for cadmium, [48] and the 6-31G* baset set for all other atoms [49] as implemented in Spartan [47].