Sentence examples for core potentials from inspiring English sources

For the calculations, we have used Gaussian basis sets with effective core potentials [20].

In future studies, calculations employing periodic boundary conditions and effective core potentials (ECPs) [43] will be performed.

Thecurrent CML computational chemistry convention and dictionary for Gaussian basissets and effective core potentials is based on the XML format defined by theEMSL Basis Set Exchange.

Typical approximations include the use of frozen cores to exclude inner shells from the correlation calculations and pseudo-potentials (effective core potentials) to remove the need to use basis functions for the core electrons.

Chemisorption of halogen atoms and halogenide ions on model Cu7 clusters has been investigated at the ab initio Hartree-Fock level using an all electron basis set for copper and electron core potentials (ECP) for halogen atoms.

These model values are slightly less accurate compared to experiment than those in de Jong et al. [6] based on small core Stuttgart relativistic effective core potentials and local density approximation DFT calculations with diffuse functions added to the basis sets, but the results in this study are still considered in reasonable agreement with observation.

The calculation revealed that the depth of M ionic core potential affects apparently the band structure.

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.

Due to the semi-soft core potential function, the developed EOS is analytic and has a closed form, which makes it appropriate for the engineering level.

DFT calculations with Becke-3 Lee Yang Parr (B3LYP)/Los Alamos National Laboratory 2 Double Z (LanL2DZ) specified for Ru atom and B3LYP/6-31G d B3LYP/6-31G dn for all other atoms were used using effective core potential method.

Eighteen inner electrons of the iron atom are emulated with the help of the effective core potential - CRENBS ECP [20] (only 8 valence s-d electrons are taken into account explicitly).