Search results for "Linea"
showing 10 items of 7724 documents
Theoretical spectroscopy of organic systems
1999
Abstract The complete active space (CAS) SCF method in conjunction with the multiconfigurational second-order perturbation theory (CASPT2) has been applied to study the electronically excited states of basic organic compounds. As shown in the lecture with a number of examples, the CASPT2 method is capable of yielding accurate results for relative energies and other properties of excited states, provided that flexible one-electron basis sets are employed. The applications comprise an ample range of systems and problems, including polyenes, conjugated and unconjugated dienes, alternant and nonalternant hydrocarbons, polyenals, etc. As a whole these studies enable both qualitative and quantita…
Cation Environment in BaCeO3-Based Protonic Conductors: a Computational Study
2009
Geometry calculations were performed on pure BaCeO(3) fragments and on Y- and In-doped derivatives. HF and DFT approaches were used to investigate monoclinic and orthorhombic structures. The computational methods, structural models, and electronic structure investigation protocols were tuned taking into consideration and balancing the consistency of the results against the computational cost. The calculated structures and energetics parameter, as well as the detailed orbital analysis performed on the corresponding BaCeO(3) derivatives allowed us to explain experimental findings and to develop a procedure to study the cationic octahedral environment of doped X:BaCeO(3) (X = Y, In) and undope…
Theoretical study of stationary structures of acetamidine unimolecular decomposition
1990
Abstract The unimolecular decomposition of acetamidine to ammonia and acetonitrile was examined by ab initio methods. Stationary points, i.e. the reactant, product and transition structures, have been characterized. The process has an asynchronous mechanism, the transition state being described as a four-membered ring. To establish the relevance of different basis sets, calculations with eight standard Gaussian basis sets, STO-3G, 3-21G, 4-21G, 4-31G, 6-31G, 6-311G, 6-31G*, and G-31G**, were carried out.
The electronic spectrum of pyrrole
1999
The electronic spectrum of pyrrole has been investigated by performing calculations using a hierarchy of coupled-cluster models consisting of CCS, CC2, CCSD, and CC3. Basis-set effects have been investigated by carrying out calculations using correlation-consistent basis sets augmented with functions especially designed for the description of Rydberg states. Oscillator strengths, excited state dipole moments, and second moments of the electronic charge distributions have been used to characterize the electronic transitions and final states. Structures and vibrational frequencies have been calculated for a few selected states, and the importance of distinguishing between vertical and adiabat…
An adaptive-PCA algorithm for reflectance estimation from color images
2008
This paper deals with the problem of spectral reflectance estimation from color camera outputs. Because the reconstruction of such functions is an inverse problem, stabilizing the reconstruction process is highly desirable. One way to do this is to decompose reflectance function on a basis functions like PCA. The present work proposes an algorithm making PCA adaptive in reflectance estimation from a color camera output. We propose to adapt the PCA basis derivation by selecting, for each sample, the more relevant elements from the training set elements. The adaptivity criterion is achieved by a likelihood measurement. Finally, the spectral reflectance estimation results are evaluated with th…
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
2013
A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS-2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected set of 37 calculation methods. It was possible to formulate a practical approach o…
Totally dressed SDCI calculations: An application to HF and F2
1995
A previously proposed procedure including the linked and unlinked contributions due to Triple and Quadruple excitations into a size-consistent SDCI-like model has been applied to HF and F2 single-bond systems. The procedure is a non-iterative approximation to the more general total dressing model, which is based on the intermediate Hamiltonians theory. Three basis sets have been employed: the correlation consistent cc-pVTZ basis, a similar one including 3d1f polarization functions, and another including one set of g polarization functions. Excellent agreement with experiment and high-quality calculations is obtained for both equilibrium distances and spectroscopic constants. The possibiliti…
Dynamic Gaussian Graphical Models for Modelling Genomic Networks
2014
After sequencing the entire DNA for various organisms, the challenge has become understanding the functional interrelatedness of the genome. Only by understanding the pathways for various complex diseases can we begin to make sense of any type of treatment. Unfortunately, decyphering the genomic network structure is an enormous task. Even with a small number of genes the number of possible networks is very large. This problem becomes even more difficult, when we consider dynamical networks. We consider the problem of estimating a sparse dynamic Gaussian graphical model with \(L_1\) penalized maximum likelihood of structured precision matrix. The structure can consist of specific time dynami…
Q-Chem 2.0: a high-performanceab initio electronic structure program package
2000
ABSTRACT: Q-Chem 2.0 is a new release of an electronic structure programpackage, capable of performing first principles calculations on the ground andexcited states of molecules using both density functional theory and wavefunction-based methods. A review of the technical features contained withinQ-Chem 2.0 is presented. This article contains brief descriptive discussions of thekey physical features of all new algorithms and theoretical models, together withsample calculations that illustrate their performance. c 2000 John Wiley S electronic structure; density functional theory;computer program; computational chemistry Introduction A reader glancing casually at this article mightsuspect on t…
Beyond Clicks and Beeps: In Pursuit of an Effective Sound Design Methodology
2007
Designing effective non-speech audio elements for a user-interface is a challenging task due to the complex nature of sounds and the changing contexts of non-visual interfaces. In this paper we present a design method, which is intended to take into account the complexity of audio design as well as the existing audio environment and the functional context of use. Central to this method is a rich use scenario, presented in the form of a radio play, which is used as a basis for the work of design panels. A previous version of the design method is analysed and specific practical issues are identified. Solutions to these issues are presented in the form of a modified version of the method. In t…