Sentence examples for core potential from inspiring English sources

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

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.

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).

All calculations were performed using the density functional theory (DFT) with local density approximation (LDA) of local functional PWC [24], with effective core potential treatment with the DN basis set.

The structures of the complexes were optimized with the CAM-B3LYP functional [2], the SDD basis set and the effective core potential for the metal as implemented in the program package Gaussian09 [3].

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.

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.