Density, climate and varying return points: an analysis of long-term population fluctuations in the threatened European tree frog.

Experimental research has identified many putative agents of amphibian decline, yet the population-level consequences of these agents remain unknown, owing to lack of information on compensatory density dependence in natural populations. Here, we investigate the relative importance of intrinsic (density-dependent) and extrinsic (climatic) factors impacting the dynamics of a tree frog (Hyla arborea) population over 22 years. A combination of log-linear density dependence and rainfall (with a 2-year time lag corresponding to development time) explain 75% of the variance in the rate of increase. Such fluctuations around a variable return point might be responsible for the seemingly erratic demography and disequilibrium dynamics of many amphibian populations.

Prediction of soil orders with high spatial resolution: response of different classifiers to sampling density

The objective of this work was to evaluate sampling density on the prediction accuracy of soil orders, with high spatial resolution, in a viticultural zone of Serra Gaúcha, Southern Brazil. A digital elevation model (DEM), a cartographic base, a conventional soil map, and the Idrisi software were used. Seven predictor variables were calculated and read along with soil classes in randomly distributed points, with sampling densities of 0.5, 1, 1.5, 2, and 4 points per hectare. Data were used to train a decision tree (Gini) and three artificial neural networks: adaptive resonance theory, fuzzy ARTMap; self‑organizing map, SOM; and multi‑layer perceptron, MLP. Estimated maps were compared with the conventional soil map to calculate omission and commission errors, overall accuracy, and quantity and allocation disagreement. The decision tree was less sensitive to sampling density and had the highest accuracy and consistence. The SOM was the less sensitive and most consistent network. The MLP had a critical minimum and showed high inconsistency, whereas fuzzy ARTMap was more sensitive and less accurate. Results indicate that sampling densities used in conventional soil surveys can serve as a reference to predict soil orders in Serra Gaúcha.

Torque vibration model of axial-flux surface-mounted permanent magnet synchronous machine

In order that the radius and thus ununiform structure of the teeth and otherelectrical and magnetic parts of the machine may be taken into consideration the calculation of an axial flux permanent magnet machine is, conventionally, doneby means of 3D FEM-methods. This calculation procedure, however, requires a lotof time and computer recourses. This study proves that also analytical methods can be applied to perform the calculation successfully. The procedure of the analytical calculation can be summarized into following steps: first the magnet is divided into slices, which makes the calculation for each section individually, and then the parts are submitted to calculation of the final results. It is obvious that using this method can save a lot of designing and calculating time. Thecalculation program is designed to model the magnetic and electrical circuits of surface mounted axial flux permanent magnet synchronous machines in such a way, that it takes into account possible magnetic saturation of the iron parts. Theresult of the calculation is the torque of the motor including the vibrations. The motor geometry and the materials and either the torque or pole angle are defined and the motor can be fed with an arbitrary shape and amplitude of three-phase currents. There are no limits for the size and number of the pole pairs nor for many other factors. The calculation steps and the number of different sections of the magnet are selectable, but the calculation time is strongly depending on this. The results are compared to the measurements of real prototypes. The permanent magnet creates part of the flux in the magnetic circuit. The form and amplitude of the flux density in the air-gap depends on the geometry and material of the magnetic circuit, on the length of the air-gap and remanence flux density of the magnet. Slotting is taken into account by using the Carter factor in the slot opening area. The calculation is simple and fast if the shape of the magnetis a square and has no skew in relation to the stator slots. With a more complicated magnet shape the calculation has to be done in several sections. It is clear that according to the increasing number of sections also the result will become more accurate. In a radial flux motor all sections of the magnets create force with a same radius. In the case of an axial flux motor, each radial section creates force with a different radius and the torque is the sum of these. The magnetic circuit of the motor, consisting of the stator iron, rotor iron, air-gap, magnet and the slot, is modelled with a reluctance net, which considers the saturation of the iron. This means, that several iterations, in which the permeability is updated, has to be done in order to get final results. The motor torque is calculated using the instantaneous linkage flux and stator currents. Flux linkage is called the part of the flux that is created by the permanent magnets and the stator currents passing through the coils in stator teeth. The angle between this flux and the phase currents define the torque created by the magnetic circuit. Due to the winding structure of the stator and in order to limit the leakage flux the slot openings of the stator are normally not made of ferromagnetic material even though, in some cases, semimagnetic slot wedges are used. In the slot opening faces the flux enters the iron almost normally (tangentially with respect to the rotor flux) creating tangential forces in the rotor. This phenomenon iscalled cogging. The flux in the slot opening area on the different sides of theopening and in the different slot openings is not equal and so these forces do not compensate each other. In the calculation it is assumed that the flux entering the left side of the opening is the component left from the geometrical centre of the slot. This torque component together with the torque component calculated using the Lorenz force make the total torque of the motor. It is easy to assume that when all the magnet edges, where the derivative component of the magnet flux density is at its highest, enter the slot openings at the same time, this will have as a result a considerable cogging torque. To reduce the cogging torquethe magnet edges can be shaped so that they are not parallel to the stator slots, which is the common way to solve the problem. In doing so, the edge may be spread along the whole slot pitch and thus also the high derivative component willbe spread to occur equally along the rotation. Besides forming the magnets theymay also be placed somewhat asymmetric on the rotor surface. The asymmetric distribution can be made in many different ways. All the magnets may have a different deflection of the symmetrical centre point or they can be for example shiftedin pairs. There are some factors that limit the deflection. The first is that the magnets cannot overlap. The magnet shape and the relative width compared to the pole define the deflection in this case. The other factor is that a shifting of the poles limits the maximum torque of the motor. If the edges of adjacent magnets are very close to each other the leakage flux from one pole to the other increases reducing thus the air-gap magnetization. The asymmetric model needs some assumptions and simplifications in order to limit the size of the model and calculation time. The reluctance net is made for symmetric distribution. If the magnets are distributed asymmetrically the flux in the different pole pairs will not be exactly the same. Therefore, the assumption that the flux flows from the edges of the model to the next pole pairs, in the calculation model from one edgeto the other, is not correct. If it were wished for that this fact should be considered in multi-pole pair machines, this would mean that all the poles, in other words the whole machine, should be modelled in reluctance net. The error resulting from this wrong assumption is, nevertheless, irrelevant.

Model for interevent times with long tails and multifractality in human communications: An application to financial trading

Social, technological, and economic time series are divided by events which are usually assumed to be random, albeit with some hierarchical structure. It is well known that the interevent statistics observed in these contexts differs from the Poissonian profile by being long-tailed distributed with resting and active periods interwoven. Understanding mechanisms generating consistent statistics has therefore become a central issue. The approach we present is taken from the continuous-time random-walk formalism and represents an analytical alternative to models of nontrivial priority that have been recently proposed. Our analysis also goes one step further by looking at the multifractal structure of the interevent times of human decisions. We here analyze the intertransaction time intervals of several financial markets. We observe that empirical data describe a subtle multifractal behavior. Our model explains this structure by taking the pausing-time density in the form of a superstatistics where the integral kernel quantifies the heterogeneous nature of the executed tasks. A stretched exponential kernel provides a multifractal profile valid for a certain limited range. A suggested heuristic analytical profile is capable of covering a broader region.

Determination of total accumulated rainfall, global radiation, evapotranspiration and degree-days originated from the ECMWF model to sugar cane crop

The climate variability between the growth and harvesting of sugar cane is very important because it directly affects yield. The MODIS sensor has characteristics like spatial and temporal resolution that can be applied to monitoring of vegetative vigor variability in the land surface and then, temporal profiles generation. Agro meteorological data from ECMWF model are free and easy to access and have a good representation of reality. In this study, we used the period between sugar cane growth and harvest in the state of Sao Paulo, Brazil, from temporal profiles selecting of NDVI behavior. For each period the precipitation, evapotranspiration, global radiation, length (days) and degree-days were accumulated. The periods were presented in a map format on MODIS spatial resolution of 250 meters. The results showed the spatial variability of climate variables and the relationship to the reality presented by official data.

Bartlett-Lewis of rectangular pulse modified model: estimate of parameters for simulation of precipitation in sub-hourly duration

The Bartlett-Lewis Rectangular Pulse Modified (BLPRM) model simulates the precipitous slide in the hourly and sub-hourly and has six parameters for each of the twelve months of the year. This study aimed to evaluate the behavior of precipitation series in the duration of 15 min, obtained by simulation using the model BLPRM in situations: (a) where the parameters are estimated from a combination of statistics, creating five different sets; (b) suitability of the model to generate rain. To adjust the parameters were used rain gauge records of Pelotas/RS/Brazil, which statistics were estimated - mean, variance, covariance, autocorrelation coefficient of lag 1, the proportion of dry days in the period considered. The results showed that the parameters related to the time of onset of precipitation (λ) and intensities (μx) were the most stable and the most unstable were ν parameter, related to rain duration. The BLPRM model adequately represented the mean, variance, and proportion of the dry period of the series of precipitation lasting 15 min and, the time dependence of the heights of rain, represented autocorrelation coefficient of the first retardation was statistically less simulated series suitability for the duration of 15 min.

A Model-Based Development and Verification Framework for Distributed System-on-Chip Architecture

The capabilities and thus, design complexity of VLSI-based embedded systems have increased tremendously in recent years, riding the wave of Moore’s law. The time-to-market requirements are also shrinking, imposing challenges to the designers, which in turn, seek to adopt new design methods to increase their productivity. As an answer to these new pressures, modern day systems have moved towards on-chip multiprocessing technologies. New architectures have emerged in on-chip multiprocessing in order to utilize the tremendous advances of fabrication technology. Platform-based design is a possible solution in addressing these challenges. The principle behind the approach is to separate the functionality of an application from the organization and communication architecture of hardware platform at several levels of abstraction. The existing design methodologies pertaining to platform-based design approach don’t provide full automation at every level of the design processes, and sometimes, the co-design of platform-based systems lead to sub-optimal systems. In addition, the design productivity gap in multiprocessor systems remain a key challenge due to existing design methodologies. This thesis addresses the aforementioned challenges and discusses the creation of a development framework for a platform-based system design, in the context of the SegBus platform - a distributed communication architecture. This research aims to provide automated procedures for platform design and application mapping. Structural verification support is also featured thus ensuring correct-by-design platforms. The solution is based on a model-based process. Both the platform and the application are modeled using the Unified Modeling Language. This thesis develops a Domain Specific Language to support platform modeling based on a corresponding UML profile. Object Constraint Language constraints are used to support structurally correct platform construction. An emulator is thus introduced to allow as much as possible accurate performance estimation of the solution, at high abstraction levels. VHDL code is automatically generated, in the form of “snippets” to be employed in the arbiter modules of the platform, as required by the application. The resulting framework is applied in building an actual design solution for an MP3 stereo audio decoder application.

Examining sport commitment and intentions to participate in intramural sports : application of the Sport Commitment Model and the Theory of Planned Behaviour in a campus recreational sport setting

Fifty-six percent of Canadians, 20 years of age and older, are inactive (Canadian Community Health Survey, 200012001). Research has indicated that one of the most dramatic declines in population physical activity occurs between adolescence and young adulthood (Melina, 2001; Stephens, Jacobs, & White, 1985), a time when individuals this age are entering or attending college or university. Colleges and universities have generally been seen as environments where physical activity and sport can be promoted and accommodated as a result of the available resources and facilities (Archer, Probert, & Gagne, 1987; Suminski, Petosa, Utter, & Zhang, 2002). Intramural sports, one of the most common campus recreational sports options available for post-secondary students, enable students to participate in activities that are suited for different levels of ability and interest (Lewis, Jones, Lamke, & Dunn, 1998). While intramural sports can positively affect the physical activity levels and sport participation rates of post-secondary students, their true value lies in their ability to encourage sport participation after school ends and during the post-school lives of graduates (Forrester, Ross, Geary, & Hall, 2007). This study used the Sport Commitment Model (Scanlan et aI., 1993a) and the Theory of Planned Behaviour (Ajzen, 1991) with post secondary intramural volleyball participants in an effort to examine students' commitment to intramural sport and 1 intentions to participate in intramural sports. More specifically, the research objectives of this study were to: (1.) test the Sport Commitment Model with a sample of postsecondary intramural sport participants(2.) determine the utility of the sixth construct, social support, in explaining the sport commitment of post-secondary intramural sport participants; (3.) determine if there are any significant differences in the six constructs of IV the SCM and sport commitment between: gender, level of competition (competitive A vs. B), and number of different intramural sports played; (4.) determine if there are any significant differences between sport commitment levels and constructs from the Theory of Planned Behaviour (attitudes, subjective norms, perceived behavioural control, and intentions); (5.) determine the relationship between sport commitment and intention to continue participation in intramural volleyball, continue participating in intramurals and continuing participating in sport and physical activity after graduation; and (6.) determine if the level of sport commitment changes the relationship between the constructs from the Theory of Planned Behaviour. Of the 318 surveys distributed, there were 302 partiCipants who completed a usable survey from the sample of post-secondary intramural sport participants. There was a fairly even split of males and females; the average age of the students was twenty-one; 90% were undergraduate students; for approximately 25% of the students, volleyball was the only intramural sport they participated in at Brock and most were part of the volleyball competitive B division. Based on the post-secondary students responses, there are indications of intent to continue participation in sport and physical activity. The participation of the students is predominantly influenced by subjective norms, high sport commitment, and high sport enjoyment. This implies students expect, intend and want to 1 participate in intramurals in the future, they are very dedicated to playing on an intramural team and would be willing to do a lot to keep playing and students want to participate when they perceive their pursuits as enjoyable and fun, and it makes them happy. These are key areas that should be targeted and pursued by sport practitioners.

The effect of 17-B estradiol therapy on bone mineral density and structure of alveolar bone in the ovariectomized rat model of postmenopausal osteoporosis

The ovariectomized (OVX) rat, a preclinical model for studying postmenopausal bone loss, may also be used to study differences in alveolar bone (AB). The objectives of this study were to quantify the differences in AB following estrogen replacement therapy (ERT), and to investigate the relationship between AB structure and density, and trabecular bone at the femoral neck (FN) and third lumbar vertebral body (LB3). Estrogen treated rats had a higher bone volume fraction (BV/TV) at the AB region (9.8% P < 0.0001), FN (12% P < 0.0001), and LB3 (11.5% P < 0.0001) compared to the OVX group. BV/TV of the AB was positively correlated with the BV/TV at the FN (r = 0.69 P < 0.0001) and the LB3 (r = 0.75 P < 0.0001). The trabecular number (Tb.N), trabecular separation (Tb.Sp), and structure model index (SMI) were also positively correlated (P < 0.05) between the AB and FN (r = 0.42, 0.49, and 0.73, respectfully) and between the AB and LB3 (r = 0.44, 0.63, and 0.69, respectfully). Given the capacity of AB to respond to ERT, future preclinical drug/nutritional intervention studies aimed at improving skeletal health should include the AB as a region of interest (ROI).

Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies

Geometric parameters of binary (1:1) PdZn and PtZn alloys with CuAu-L10 structure were calculated with a density functional method. Based on the total energies, the alloys are predicted to feature equal formation energies. Calculated surface energies of PdZn and PtZn alloys show that (111) and (100) surfaces exposing stoichiometric layers are more stable than (001) and (110) surfaces comprising alternating Pd (Pt) and Zn layers. The surface energy values of alloys lie between the surface energies of the individual components, but they differ from their composition weighted averages. Compared with the pure metals, the valence d-band widths and the Pd or Pt partial densities of states at the Fermi level are dramatically reduced in PdZn and PtZn alloys. The local valence d-band density of states of Pd and Pt in the alloys resemble that of metallic Cu, suggesting that a similar catalytic performance of these systems can be related to this similarity in the local electronic structures.

A model of Distributed Ayurvedic Diagnosis and Therapy System for Hridroga Using Agents

Diagnosis of Hridroga (cardiac disorders) in Ayurveda requires the combination of many different types of data, including personal details, patient symptoms, patient histories, general examination results, Ashtavidha pareeksha results etc. Computer-assisted decision support systems must be able to combine these data types into a seamless system. Intelligent agents, an approach that has been used chiefly in business applications, is used in medical diagnosis in this case. This paper is about a multi-agent system named “Distributed Ayurvedic Diagnosis and Therapy System for Hridroga using Agents” (DADTSHUA). It describes the architecture of the DADTSHUA model .This system is using mobile agents and ontology for passing data through the network. Due to this, transport delay can be minimized. It is a system which will be very helpful for the beginning physicians to eliminate his ambiguity in diagnosis and therapy. The system is implemented using Java Agent DEvelopment framework (JADE), which is a java-complaint mobile agent platform from TILab.

A study on the performance of flexible pavements on mature soil subgrades

The country has witnessed tremendous increase in the vehicle population and increased axle loading pattern during the last decade, leaving its road network overstressed and leading to premature failure. The type of deterioration present in the pavement should be considered for determining whether it has a functional or structural deficiency, so that appropriate overlay type and design can be developed. Structural failure arises from the conditions that adversely affect the load carrying capability of the pavement structure. Inadequate thickness, cracking, distortion and disintegration cause structural deficiency. Functional deficiency arises when the pavement does not provide a smooth riding surface and comfort to the user. This can be due to poor surface friction and texture, hydro planning and splash from wheel path, rutting and excess surface distortion such as potholes, corrugation, faulting, blow up, settlement, heaves etc. Functional condition determines the level of service provided by the facility to its users at a particular time and also the Vehicle Operating Costs (VOC), thus influencing the national economy. Prediction of the pavement deterioration is helpful to assess the remaining effective service life (RSL) of the pavement structure on the basis of reduction in performance levels, and apply various alternative designs and rehabilitation strategies with a long range funding requirement for pavement preservation. In addition, they can predict the impact of treatment on the condition of the sections. The infrastructure prediction models can thus be classified into four groups, namely primary response models, structural performance models, functional performance models and damage models. The factors affecting the deterioration of the roads are very complex in nature and vary from place to place. Hence there is need to have a thorough study of the deterioration mechanism under varied climatic zones and soil conditions before arriving at a definite strategy of road improvement. Realizing the need for a detailed study involving all types of roads in the state with varying traffic and soil conditions, the present study has been attempted. This study attempts to identify the parameters that affect the performance of roads and to develop performance models suitable to Kerala conditions. A critical review of the various factors that contribute to the pavement performance has been presented based on the data collected from selected road stretches and also from five corporations of Kerala. These roads represent the urban conditions as well as National Highways, State Highways and Major District Roads in the sub urban and rural conditions. This research work is a pursuit towards a study of the road condition of Kerala with respect to varying soil, traffic and climatic conditions, periodic performance evaluation of selected roads of representative types and development of distress prediction models for roads of Kerala. In order to achieve this aim, the study is focused into 2 parts. The first part deals with the study of the pavement condition and subgrade soil properties of urban roads distributed in 5 Corporations of Kerala; namely Thiruvananthapuram, Kollam, Kochi, Thrissur and Kozhikode. From selected 44 roads, 68 homogeneous sections were studied. The data collected on the functional and structural condition of the surface include pavement distress in terms of cracks, potholes, rutting, raveling and pothole patching. The structural strength of the pavement was measured as rebound deflection using Benkelman Beam deflection studies. In order to collect the details of the pavement layers and find out the subgrade soil properties, trial pits were dug and the in-situ field density was found using the Sand Replacement Method. Laboratory investigations were carried out to find out the subgrade soil properties, soil classification, Atterberg limits, Optimum Moisture Content, Field Moisture Content and 4 days soaked CBR. The relative compaction in the field was also determined. The traffic details were also collected by conducting traffic volume count survey and axle load survey. From the data thus collected, the strength of the pavement was calculated which is a function of the layer coefficient and thickness and is represented as Structural Number (SN). This was further related to the CBR value of the soil and the Modified Structural Number (MSN) was found out. The condition of the pavement was represented in terms of the Pavement Condition Index (PCI) which is a function of the distress of the surface at the time of the investigation and calculated in the present study using deduct value method developed by U S Army Corps of Engineers. The influence of subgrade soil type and pavement condition on the relationship between MSN and rebound deflection was studied using appropriate plots for predominant types of soil and for classified value of Pavement Condition Index. The relationship will be helpful for practicing engineers to design the overlay thickness required for the pavement, without conducting the BBD test. Regression analysis using SPSS was done with various trials to find out the best fit relationship between the rebound deflection and CBR, and other soil properties for Gravel, Sand, Silt & Clay fractions. The second part of the study deals with periodic performance evaluation of selected road stretches representing National Highway (NH), State Highway (SH) and Major District Road (MDR), located in different geographical conditions and with varying traffic. 8 road sections divided into 15 homogeneous sections were selected for the study and 6 sets of continuous periodic data were collected. The periodic data collected include the functional and structural condition in terms of distress (pothole, pothole patch, cracks, rutting and raveling), skid resistance using a portable skid resistance pendulum, surface unevenness using Bump Integrator, texture depth using sand patch method and rebound deflection using Benkelman Beam. Baseline data of the study stretches were collected as one time data. Pavement history was obtained as secondary data. Pavement drainage characteristics were collected in terms of camber or cross slope using camber board (slope meter) for the carriage way and shoulders, availability of longitudinal side drain, presence of valley, terrain condition, soil moisture content, water table data, High Flood Level, rainfall data, land use and cross slope of the adjoining land. These data were used for finding out the drainage condition of the study stretches. Traffic studies were conducted, including classified volume count and axle load studies. From the field data thus collected, the progression of each parameter was plotted for all the study roads; and validated for their accuracy. Structural Number (SN) and Modified Structural Number (MSN) were calculated for the study stretches. Progression of the deflection, distress, unevenness, skid resistance and macro texture of the study roads were evaluated. Since the deterioration of the pavement is a complex phenomena contributed by all the above factors, pavement deterioration models were developed as non linear regression models, using SPSS with the periodic data collected for all the above road stretches. General models were developed for cracking progression, raveling progression, pothole progression and roughness progression using SPSS. A model for construction quality was also developed. Calibration of HDM–4 pavement deterioration models for local conditions was done using the data for Cracking, Raveling, Pothole and Roughness. Validation was done using the data collected in 2013. The application of HDM-4 to compare different maintenance and rehabilitation options were studied considering the deterioration parameters like cracking, pothole and raveling. The alternatives considered for analysis were base alternative with crack sealing and patching, overlay with 40 mm BC using ordinary bitumen, overlay with 40 mm BC using Natural Rubber Modified Bitumen and an overlay of Ultra Thin White Topping. Economic analysis of these options was done considering the Life Cycle Cost (LCC). The average speed that can be obtained by applying these options were also compared. The results were in favour of Ultra Thin White Topping over flexible pavements. Hence, Design Charts were also plotted for estimation of maximum wheel load stresses for different slab thickness under different soil conditions. The design charts showed the maximum stress for a particular slab thickness and different soil conditions incorporating different k values. These charts can be handy for a design engineer. Fuzzy rule based models developed for site specific conditions were compared with regression models developed using SPSS. The Riding Comfort Index (RCI) was calculated and correlated with unevenness to develop a relationship. Relationships were developed between Skid Number and Macro Texture of the pavement. The effort made through this research work will be helpful to highway engineers in understanding the behaviour of flexible pavements in Kerala conditions and for arriving at suitable maintenance and rehabilitation strategies. Key Words: Flexible Pavements – Performance Evaluation – Urban Roads – NH – SH and other roads – Performance Models – Deflection – Riding Comfort Index – Skid Resistance – Texture Depth – Unevenness – Ultra Thin White Topping

ACTORS: A Model of Concurrent Computation in Distributed Systems

A foundational model of concurrency is developed in this thesis. We examine issues in the design of parallel systems and show why the actor model is suitable for exploiting large-scale parallelism. Concurrency in actors is constrained only by the availability of hardware resources and by the logical dependence inherent in the computation. Unlike dataflow and functional programming, however, actors are dynamically reconfigurable and can model shared resources with changing local state. Concurrency is spawned in actors using asynchronous message-passing, pipelining, and the dynamic creation of actors. This thesis deals with some central issues in distributed computing. Specifically, problems of divergence and deadlock are addressed. For example, actors permit dynamic deadlock detection and removal. The problem of divergence is contained because independent transactions can execute concurrently and potentially infinite processes are nevertheless available for interaction.

A Distributed Model for Mobile Robot Environment-Learning and Navigation

A distributed method for mobile robot navigation, spatial learning, and path planning is presented. It is implemented on a sonar-based physical robot, Toto, consisting of three competence layers: 1) Low-level navigation: a collection of reflex-like rules resulting in emergent boundary-tracing. 2) Landmark detection: dynamically extracts landmarks from the robot's motion. 3) Map learning: constructs a distributed map of landmarks. The parallel implementation allows for localization in constant time. Spreading of activation computes both topological and physical shortest paths in linear time. The main issues addressed are: distributed, procedural, and qualitative representation and computation, emergent behaviors, dynamic landmarks, minimized communication.

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential