Sentence examples for minimal basis set from inspiring English sources

Further, using minimal basis set in the presence of water decreases the band gap by about 2.64 eV and changes the major component of the conducting protein from polyserine to polyalanine.

These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient.

INDO model is an effective valence-electron approach, employing a Slater-type minimal basis set, and some semi-empirical parameters [21].

The cohesive energies, evaluated in the minimal basis set for both clusters, were of 6.437 eV for B6 and 6.449 eV for B24.

In detail, due to the large size, the optimizations of B228H24 were carried out by means of the minimal basis set STO-3G whereas the more extended Pople basis set 6-311G was used in the optimizations of B60H12.

The analysis of the smaller cluster, henceforth named B6, was performed by using both basis sets mentioned above in order to make a consistent comparison with B228H24, henceforth named B24, analyzed only with the minimal basis set.

Lambrecht, W. R. & Andersen, O. K. Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge.

The calculated descriptors are only required to reflect the qualitative trend of certain properties, which is easily achieved with quantum chemical methods with minimal basis sets.

We have only made use of minimal basis sets for SWCNT atoms, so that the cost of computation will be low, taking into account the fact that only the states around the Fermi level EF, are the most important to transport property calculations [28].

Effects of (i) change of basis set from minimal to double zeta, (ii) change in secondary structure from β-pleated to α-helical, (iii) presence of solvation shell and (iv) binding of H+ and Li+ ions to peptide group on the resulting solution as well as on electronic structure and conduction properties of polypeptides are investigated.

However, the problem is minimal in the present case because of the small basis set used.