Molecular electric moments calculated by using natural orbital functional theory

The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\zeta$ Gaussian basis set with polarization functions developed by Sadlej, at the experimental geometries. The performance of the PNOF6 is established by carrying out a statistical analysis of the mean absolute errors with respect to the experiment. The calculated PNOF6 electric moments agree satisfactorily with the corresponding experimental data, and are in good agreement with the values obtained by accurate ab initio methods, namely, the coupled-cluster single and doubles (CCSD) and multi-reference single and double excitation configuration interaction (MRSD-CI) methods.Comment: 3 figure

Strategic motivators and expected benefits from e-Commerce in traditional organisations

This paper aims to identify the strategic motivators and expected benefits related to the implementation of e-commerce infrastructures in traditional “brick and mortar” organisations. Despite the fact that the clearest benefit from e-commerce might be expected to come from contribution to corporate profits, either from an increase of sales or reduction of costs, but this may not be the case. The literature suggests that there are different ways in which the potential benefits can be assessed. These ways are directly related to the evolution of e-commerce. This research has chosen six representative organisations from different sectors to explore their rationales for their e-commerce strategies. One of the main benefits reported is to increase the focus on the customer and improving internal communications. Additionally, obtaining competitive advantage was found to be a powerful motivator, despite the fact that the recent academic literature suggests that this is very difficult to achieve

Analytic gradients for spin multiplets in natural orbital functional theory

Analytic energy gradients with respect to nuclear motion are derived for non-singlet compounds in the natural orbital functional theory. We exploit the formulation for multiplets in order to obtain a simple formula valid for any many-electron system in its ground mixed state with a total spin S and all possible spin projection Sz values. We demonstrate that the analytic gradients can be obtained without resorting to linear response theory or involving iterative procedures. It is required a single evaluation, so integral derivatives can be computed on-the-fly along the calculation and thus improve the effectiveness of screening by the Schwarz inequality. Results for small and medium size molecules with many spin multiplicities are shown. Our results are compared with experimental data and accurate theoretical equilibrium geometries.Comment: 8 pages, 6 Table

Extracting Knowledge Bases from table-structured Web resources applied to the semantic-based requirements engineering methodology softwiki

Projecte realitzat mitjançant programa de mobilitat. Universität Leipzig. Fakultät für Mathematik und Informatik Institut für Informatik Betriebliche InformationsssystemeOver the last years the use of the Internet by users has evolved drastically from just consulting to publishing, sharing and modifying contents, turning the Internet into a social net in which the possibilities to collaborate and communicate grow every day bigger. A good example are the Wiki systems, which are collaborative, content-focused platforms in which the work of a community is the key to its good performance. Another of the biggest web technology developments of the Internet nowadays is the so-called Semantic Web, a Web in which every piece of data has its context clearly specified and machines are able to understand it. The OntoWiki project merges both Semantic Web and Wiki technology, enabling the definition, modification and visualization of agile, distributed knowledge engineering scenarios. Profiting from the complex extension system of OntoWiki, the SoftWiki platform was born. Thanks to this tool and the associated Agile Requirements Engineering methodology, potentially very large and spatially separate stakeholder groups are able to gather, semantically enrich, classify and aggregate software requirements in an easy manner. Originally created from the desire to import non-semantic requirement data from the Google Code Issues platform to SoftWiki, the CSVLoad extension for OntoWiki enables importing plain data out of CSV table files into OntoWiki with the help of an administrator-defined RDF semantic template, defined with a modified subset of the Turtle (N3) language with support of input and mapping values. The use of CSVLoad and the already defined Google Code Issues Template makes importing the requirements of a project hosted in Google Code into SoftWiki (in other words, into a SWORE ontology) very easy. Some platforms permit exporting only a part (or in some cases none) of their information in standard formats like CSV or RDF. Instead they just show their data in HTML documents, which makes creating general, effective plain-to-semantic importing tools an extremely difficult (and in some cases impossible) task, forcing developers to build custom-made tools. The Gcode extension is a tool specifically built to extract additional requirements information from the Google Code Issues platform HTML code and, together with the CSVLoad tool, it turns importing all the requirements information from Google Code Issues into SoftWiki into an easy, automatic process. By comparing both extensions, their input data and features, the advantages of using structured, view-independent data compared to view-representation-embedded data (e.g. data in a HTML document) become clear. But this data needs a next step, the semantic mark-up, so that computers are able to know the context of the information in an expandable, flexible environment

El sexo y la palabra

Universidad de Sevilla. Grado en Bellas Arte

Graha Wisata Adat Pela Gandong Di Maluku (Simbiosis Mutualisme)

Perkembangan Kota Ambon kini membaik karena pembangunana terjadi dimana-mana khususnya di Kota Ambon, pembangunanan Kota mulai terhenti karena beberapa tahun lalu terjadi konflik sosisal sehingga perkembangan kota semakin memburuk. Dengan adanya pembangunan maka mempermudah masyarakat Kota Ambon dengan kehadiran berbagai fasilitas baru. Namun selain manfaat yang dihadirkan, perkembangan ini juga membawa dampak positif terhadap masyarakat pusat kota yaitu karna adanya fasilitas penunjang bagi mereka. Fasilitas yang tersedia dalam kota tidak menjamin untuk mempererat tali persaudaraan (Pela Gandong), yang akan memgembalikan hidup rukun dan damai di Kota Ambon sehingga masyarakat masih cenderung dan gengsi hidup berdampingan. Kota Ambon sebagai ibukota Provinsi Maluku, memiliki komoditas wisata yang mencukupi namun hanya berperioritas pada ciri khas modern yang di tampilkan dan budaya tradisioanal daerah jarang di tonjolkan pada tempat wisata tersebut, padahal banyak budaya adat Maluku yang bisa menjual bagi para wisatawan dan bisa membawa kerukunan bagi masyarakat Pela Gandong di Kota Ambon, Propinsi Maluku. Komoditas ini sudah cukup dikembangkan masyarakat kota Ambon sebagai tempat berkunjungnya para wisatwan namun belum secara berciri adanya unsur atau Budaya Adat Pela Gandong yang di tampilkan Sebagai tanggapan terhadap hal ini dan juga untuk memenuhi kebutuhan wisata masyarakat Kota Ambon, maka direncanakan perancangan objek Graha Wisata Adat Pela Gandong di Maluku. Perancangan Graha Wisata Adat Pela Gandong di Maluku khusunya Kota Ambon dengan dasar tema Arsitektur Simbiosis Mutualisme. Arsitektur Simbiosis Mutualisme dalam desain berupa pemaknaan yakni saling mengguntungkan atau saling megikat dalam rancangan arsitektural. Lewat pemaknaan tema serta berbagai analisa aspek perancangan diharapkan dapat mengoptimalkan fungsi Graha Wisatada Adat Pela Gandong bagi pengguna objek serta dapat mempromosikan budaya adat Maluku