Search results for "basis"
showing 10 items of 760 documents
Rydberg, valence and mixed states in the vertical spectrum of HF
2009
Abstract Size-consistent self-consistent multireference singles and doubles configuration interaction (SC)2–MR–SDCI, and linear response coupled cluster of singles and doubles including triples LR–CCSDR(3) methods, with a basis set of ANO’s augmented with a single series of molecular Rydberg functions, have been applied to the calculation of vertical excitation energies of HF in the 10–16 eV region. Special care has been put in the description of the valence, Rydberg and mixed states. Some advantage has been taken from the different physical contents of the methods to discuss some assignments. The (4,5) f Rydberg states of HF are predicted at 15.2 and 15.5 eV.
Nonstationary response envelope probability densities of nonlinear oscillators
2006
The nonstationary random response of a class of lightly damped nonlinear oscillators subjected to Gaussian white noise is considered. An approximate analytical method for determining the response envelope statistics is presented. Within the framework of stochastic averaging, the procedure relies on the Markovian modeling of the response envelope process through the definition of an equivalent linear system with response-dependent parameters. An approximate solution of the associated Fokker-Planck equation is derived by resorting to a Galerkin scheme. Specifically, the nonstationary probability density function of the response envelope is expressed as the sum of a time-dependent Rayleigh dis…
Simulation investigations of the position of Fatigue Fracture Plane in materials with biaxial loads
1989
In the paper three methods of determination of the expected fatigue fracture plane position under random triaxial stress state have been presented. They are: weight function method, variance method and damage cumulation method. The weight function method for biaxial cyclic loadings has been analysed with digital simulation. The fatigue fracture plane position has been determined with mean values of the direction cosines of principal stress axes. Averaging has been done at angle values with use of weights. Eleven various weights have been presented and their usability has been analysed on the basis of experimental results obtained by Rotvel, and Nishihara-Kawamoto. The weights with good agre…
A coupled cluster study of the 1 1A1g and 1 1B2u states of benzene
1998
A theoretical investigation of the equilibrium structures and harmonic frequencies of the 1 1A1g and 1 1B2u states of benzene is presented. The performance of coupled cluster singles (CCS), the recently proposed CC2 model, and coupled cluster singles and doubles (CCSD) is compared. The CC2 ground and excited states frequencies are a significant improvement of the CCS results and are relatively close to the CCSD results. A comparative analysis of the vibrations in the two electronic states of both C6H6 and C6D6 is presented. The reliability of predicted shifts in harmonic frequencies between the two states and isotopic shifts is estimated on the basis of the convergence in the CCS, CC2, and …
Topological virtual screening: a way to find new anticonvulsant drugs from chemical diversity.
2003
A topological virtual screening (tvs) test is presented, which is capable of identifying new drug leaders with anticonvulsant activity. Molecular structures of both anticonvulsant-active and non active compounds, extracted from the Merck Index database, were represented using topological indexes. By means of the application of a linear discriminant analysis to both sets of structures, a topological anticonvulsant model (tam) was obtained, which defines a connectivity function. On the basis of this model, 41 new structures with anticonvulsant activity have been identified by a topological virtual screening.
Experimental studies on continuous speech recognition using neural architectures with “adaptive” hidden activation functions
2010
The choice of hidden non-linearity in a feed-forward multi-layer perceptron (MLP) architecture is crucial to obtain good generalization capability and better performance. Nonetheless, little attention has been paid to this aspect in the ASR field. In this work, we present some initial, yet promising, studies toward improving ASR performance by adopting hidden activation functions that can be automatically learned from the data and change shape during training. This adaptive capability is achieved through the use of orthonormal Hermite polynomials. The “adaptive” MLP is used in two neural architectures that generate phone posterior estimates, namely, a standalone configuration and a hierarch…
On the Ward theorem for P-adic-path bases associated with a bounded sequence
2004
In this paper we prove that each differentiation basis associated with a $\mathcal P$-adic path system defined by a bounded sequence satisfies the Ward Theorem.
Accurate molecular geometries of the protonated water dimer
2000
The equilibrium geometry of the protonated water dimer, H5O2+, was studied using Moller–Plesset perturbation theory and coupled-cluster theory. Constrained geometry optimizations were carried out for the C2 and Cs symmetric structures within the counterpoise framework and near the limit of a complete basis set. In the constrained optimization, the degrees of freedom of the complex are reduced to an intrafragmental distortion and an interfragmental coordinate, making the procedure tractable for large basis sets and explicitly correlated linear r12 methods. The energy of the stationary point of C2 symmetry was found to be 1.2 kJ mol−1 below the energy of the Cs structure.
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
2019
Abstract Detailed study of Jensen’s polarization-consistent vs. Dunning’s correlation-consistent basis set families performance on the extrapolation of raw and counterpoise-corrected interaction energies of water dimer using coupled cluster with single, double, and perturbative correction for connected triple excitations (CCSD(T)) in the complete basis set (CBS) limit are reported. Both 3-parameter exponential and 2-parameter inverse-power fits vs. the cardinal number of basis set, as well as the number of basis functions were analyzed and compared with one of the most extensive CCSD(T) results reported recently. The obtained results for both Jensen- and Dunning-type basis sets underestimat…
New-stage discharge relationship for weirs of finite crest lenght
2014
AbstractThe flow process of weirs of finite crest length is analyzed on the basis of the dimensional analysis and incomplete self-similarity theory. The crest length is incorporated in the functional stage-discharge relationship for weirs of finite crest length. The theoretically deduced stage-discharge formula was then calibrated using the experimental data compiled in this research. According to the current experimental data it is also concluded that the performance of the proposed stage-discharge formula is better than the previous dimensional stage-discharge formulae. Also, the proposed stage-discharge formula is applicable for all types of the weirs, i.e., long-crested, broad-crested, …