Improvements in DFT Calculations of Spin–Spin Coupling Constants

Different types of spin–spin coupling constants (SSCCs) for several representative small molecules are evaluated and analyzed using a combination of 10 exchange functionals with 12 correlation functionals. For comparison, calculations performed using MCSCF, SOPPA, other common DFT methods, and also experimental data are considered. A detailed study of the percentage of Hartree–Fock exchange energy in SSCCs and in its four contributions is carried out. From the above analysis, a combined functional formed with local Slater (34%), Hartree–Fock exchange (66%), and P86 correlation functional (S66P86) is proposed in this paper. The accuracy of the values obtained with this hybrid functional (mean absolute deviation of 4.5 Hz) is similar to that of the SOPPA method (mean absolute deviation of 4.6 Hz).

Use of Tablet Pcs in Higher Education: A new Strategy for Training Engineers in European Bachelors and Masters Programmes

The use of technology in classrooms in Spanish universities has been following an upward path, and in many cases technological devices are substituting other materials that until now have been used, such as books, notebooks and so on. Step by step in higher education, more of these latest generationdevices are being used, and are providing significant improvements in training. Nowadays, there are Spanish universities that use tablets, a device with multiple applications for teaching as well as for students to study differently. They are definitely a notable innovation that will gradually become incorporated into university life. Tablet PCs make teaching more dynamic and available to students through the use of up to date digital materials, something which is key in training engineers. This paper presents their different functions employed in three Spanish universities to support teachingin engineering degrees and masters using the tablet PC, and their impact on the training process. Possible uses in specific programs like the Erasmus Masters Programmes are also assessed. The main objective of using tabletsis to improve the academic performance of students through the use of technology.