Sentence examples for basis set was selected from inspiring English sources

Density functional theory (DFT) with the B3LYP functional and SDD as the basis set was selected based on its combination of relative accuracy and speed.

The B3LYP density-functional method [24] in conjunction with the 6-311G d 6-311G d set was selected for all the geometry optimizations and frequency analysis.

First, genes included in our data set are selected on the basis of number of pathogenic mutations they harbor and may not be representative of the rates of irreversibility found in an average gene in the genome.

In light of the good agreement between the Sherlock et al. (1984) and Kershaw et al. (1980) estimates of F, these data sets are selected as the basis for a distribution for this parameter.

To test final 3D visualization results, IVOCT data sets were selected a priori on the basis of their clinical scenario to illustrate a wide range of different situations.

The 6 31G** basis set was used.

The 6-31G** baset set was used.

The DZP (siesta) basis set was used.

The DZP basis set was used.

SVM was implemented using a package called LIBSVM [ 23], where all the parameters were set as default and Radial Basis Kernel was selected as the kernel.

One set of codes was selected on the basis of research questions, capturing topics that we determined a priori and that we wanted to learn about.