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Various basis sets have been extensively tested to examine the basis set dependency of the results.
The classical function expansion method based on minimizing l2-norm of the response residual employs various basis functions to represent the unknown force.
The potential energy surface of 2,2′-bithiophene under the influence of the external electric field (EF) constructed by point charges has been fully investigated with various basis sets at Hartree-Fork and density functional theory levels.
First, various basis sets and levels of theory were tested for barium-containing species and gas-phase reactions, and it was shown that the choice of the basis set for barium is critical.
The utility and robustness of the method for the application of various basis functions are evaluated with the following four sets of orthogonal polynomial series, i.e., the Chebyshev orthogonal polynomials of first and second kind, Legendre orthogonal polynomials of first kind and Hermite orthogonal polynomials.
Optimizations and relaxed scans were performed at different levels of theory, including DFT and MP2 and with various basis sets.
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Various wavelet basis functions were selected in wavelet applications.
Various radial basis function neurons and training algorithms are considered.
An experimentally known zinc porphyrin has been calculated to evaluate performance of various functionals, basis sets, computational models of solvent effect and solvent sorts.
Also, the same data are provided to various radial basis function neural networks (RBFNNs) [27] for comparing their best outcome to the best performance yielded from the MLP networks trained by the LM algorithm.
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