نتایج جستجو برای: basis set
تعداد نتایج: 1000945 فیلتر نتایج به سال:
This paper shows that the solutions to various 1-norm minimization problems are unique, if and only if a common set of conditions are satisfied. This result applies broadly to the basis pursuit model, basis pursuit denoising model, Lasso model, as well as certain other 1-norm related models. This condition is previously known to be sufficient for the basis pursuit model to have a unique solutio...
in this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of molybdate-phosphonic acid (mpa) complex in gas phase onthe basis of result of ab initio and dft calculations. three dft methods have been applied forcalculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets:d95** and 6-31+g(d,p) for hy...
the potential energy surface of gaseous glycine determined years ago in the ab initio b3lyp/6-311++g** calculations is composed of thirteen stable conformers. we performed the ab initiomolecular orbital calculations as the starting point to carry out a force field and normal coordinatecalculation on the most stable conformer of non-zwitterionic glycine [conformer (i)]. thecalculations were carr...
Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (includ...
In this study the hardness SWCT was calculated with B3LYP,HF method and 3-21G,6-31G,6-311G basis set .Then it was investigated with the best method(B3LYP) and basis set(6-31G) to study the adsorption effects CO2 on the hardness of SWCNT with gap HOMO-LUMO in two shape: Horizontal, Vertical and Top-Center-Bridge and We also provide the effects of CO2 adsorption on the elect...
Abstract We present a subsampling strategy for the offline stage of Reduced Basis Method. The approach is aimed at bringing down considerable costs associated with using finely-sampled training set. proposed algorithm exploits potential pivoted QR decomposition and discrete empirical interpolation method to identify important parameter samples. It consists two stages. In first stage, we constru...
Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study
To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...
This paper describes recent work on the use of regional data extracted from segmented images for use as search keys in an image database query system. The motivation for this work is the increasing availability and use of digital photography within the home and the lack of suitable search facilities based on the content of the images therein. The selection of images from the database is perform...
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