Search results for "Configuration"
showing 10 items of 601 documents
Distance Learning – Projecting a Learning Unit. Example of Good Practice
2013
Abstract Distance Learning is a flexible form of university education which focuses on students ‘self-study, the institution which organizes the study programme provides the students with the adequate learning resources. Designing a university course addressed to Distance Learning students represents a key point in the process of education. The purpose of our research is to specify the demands in designing a Distance Learning university course, examining and illustrating each aspect in designing a learning unit with the topic: The Concept of “Stylistic Field”. The learning material is designed according to established objectives, it is accessible, accurate, yet attractive in design, and it …
Smart camera based on an Embedded HW/SW Co-Processor
2008
Abstract This paper describes an image acquisition and a processing system based on a new coprocessor architecture designed for CMOS sensor imaging. The system exploits the full potential CMOS selective access imaging technology because the coprocessor unit is integrated into the image acquisition loop. The acquisition and coprocessing architecture are compatible with the majority of CMOS sensors. It enables the dynamic selection of a wide variety of acquisition modes as well as the reconfiguration and implementation of high-performance image preprocessing algorithms (calibration, filtering, denoising, binarization, pattern recognition). Furthermore, the processing and data transfer, from t…
The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations.
2008
Large scale coupled-cluster benchmark calculations have been carried out to determine the barrier height of the F+H2 reaction as accurately as possible. The best estimates for the barrier height of the linear and bent transition states amount to 2.16 and 1.63 kcal/mol, respectively. These values include corrections for core correlation, scalar-relativistic effects, spin-orbit effects, as well as the diagonal Born-Oppenheimer correction. The CCSD(T) basis-set limits are estimated using extrapolation techniques with augmented quintuple and sextuple-zeta basis sets, and remaining N-electron errors are determined using coupled-cluster singles, doubles, triples, quadruples calculations with up t…
Analytic second derivatives for general coupled-cluster and configuration-interaction models.
2004
Analytic second derivatives of energy for general coupled-cluster (CC) and configuration-interaction (CI) methods have been implemented using string-based many-body algorithms. Wave functions truncated at an arbitrary excitation level are considered. The presented method is applied to the calculation of CC and CI harmonic frequencies and nuclear magnetic resonance chemical shifts up to the full CI level for some selected systems. The present benchmarks underline the importance of higher excitations in high-accuracy calculations.
The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities
1998
Abstract Frequency-dependent polarizabilities have been implemented within the CC3 model. Comparison with full configuration interaction results shows that the triple excitation effects included in CC3 lead to a significantly improved treatment for the dispersion of the polarizability of CH+. For the refractivity and polarizability anisotropy of N2, better agreement with experiment is found for the CC3 results than for those obtained with the coupled cluster singles and doubles model.
Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH
2003
Abstract Full configuration-interaction calculations of the indirect spin–spin coupling constant of the BH molecule have been carried out in order to investigate the performance of various coupled-cluster (CC) methods in the treatment of electron-correlation effects, while the corresponding basis set convergence is analyzed in CC singles and doubles calculations. Assuming additivity of correlation and basis set effects, a theoretical estimate of 50.67 Hz is obtained for the 11 B 1 H spin–spin coupling constant.
Spin-orbit coupling constants from coupled-cluster response theory
2000
A scheme for the calculation of spin-orbit coupling constants using coupled-cluster (CC) electronic structure methods is described based on response-theory expressions for transition properties. An implementation is reported for singlet–triplet transitions within the coupled-cluster singles and doubles (CCSD) approximation. An atomic mean-field representation of the spin-orbit interaction is used to simplify the calculation of spin-orbit coupling constants. Sample calculations are presented for spin-orbit couplings for the 11Σ+→13Π transitions for BH and AlH and for the 11A′→13A″ and the 13A″→11A″ transitions for the silylenes HSiX, X=F, Cl, Br, and are compared to results obtained from ful…
Older women's personal goals and exercise activity: an 8-year follow-up.
2013
This study investigated the associations of personal goals with exercise activity, as well as the relationships between exercise-related and other personal goals, among older women. Both cross-sectional and longitudinal designs were used with a sample of 308 women ages 66–79 at baseline. Women who reported exercise-related personal goals were 4 times as likely to report high exercise activity at baseline than those who did not report exercise-related goals. Longitudinal results were parallel. Goals related to cultural activities, as well as to busying oneself around the home, coincided with exercise-related goals, whereas goals related to own and other people’s health and independent living…
Spin Transitions in Iron(II) Complexes
1996
Iron(II) has the 3d6 outer electronic configuration and hence its octahedral complexes may be either high-spin or low-spin. The high-spin configuration, t 2g 4 e g 2 , is adopted when relatively weak-field ligands are coordinated while the low-spin, t 2g 6 e g 0 , is obtained when strong-field ligands are involved. In Oh symmetry the ground states are 5T2g and lA1g, for the high-spin and low-spin configurations, respectively. While in most iron(II) six-coordinate complexes the symmetry is lower than Oh, these designations are generally adopted in the following sections for convenience. [Fe(H2O)6]2+ and [Fe(en)3]2+ (en = ethylenediamine) are typical examples of high-spin complexes, while [Fe…
Integration of finite displacement interface element in reference and current configurations
2017
In the present paper the non-linear behaviour of a solid body with embedded cohesive interfaces is examined in a finite displacements context. The principal target is the formulation of a two dimensional interface finite element which is referred to a local reference frame, defined by normal and tangential unit vectors to the interface middle surface. All the geometric operators, such as the interface elongation and the reference frame, are computed as function of the actual nodal displacements. The constitutive cohesive law is defined in terms of Helmholtz free energy for unit undeformed interface surface and, in order to obtain the same nodal force vector and stiffness matrix by the two i…