Full configuration interaction calculation of BeH adiabatic states

An all-electron full configuration interaction (FCI) calculation of the adiabatic potential energy curves of some of the lower states of BeH molecule is presented. A moderately large ANO basis set of atomic natural orbitals (ANO) augmented with Rydberg functions has been used in order to describe the valence and Rydberg states and their interactions. The Rydberg set of ANOs has been placed on the Be at all bond distances. So, the basis set can be described as 4s3p2d1f/3s2p1d(Be/H)+4s4p2d(Be). The dipole moments of several states and transition dipole strengths from the ground state are also reported as a function of the RBe–H distance. The position and the number of states involved in several avoided crossings present in this system have been discussed. Spectroscopic parameters have been calculated from a number of the vibrational states that result from the adiabatic curves except for some states in which this would be completely nonsense, as it is the case for the very distorted curves of the 3s and 3p math states or the double-well potential of the 4p math state. The so-called “D complex” at 54 050 cm−1 (185.0 nm) is resolved into the three 3d substates (math,math,math). A diexcited valence state is calculated as the lowest state of math symmetry and its spectroscopic parameters are reported, as well as those of the 2 math (4d) state The adiabatic curve of the 4 math state shows a swallow well at large distances (around 4.1 Å) as a result of an avoided crossing with the 3 math state. The probability that some vibrational levels of this well could be populated is discussed within an approached Landau–Zerner model and is found to be high. No evidence is found of the E(4sσ) math state in the region of the “D complex”. Instead, the spectroscopic properties obtained from the (4sσ) 6 math adiabatic curve of the present work seem to agree with those of the experimental F(4pσ) math state. The FCI calculations provide benchmark results for other correlation models for the open-shell BeH system and evidence both the limitations and capabilities of the basis [email protected] [email protected]

Lower Rydberg series of methane : A combined coupled cluster linear response and molecular quantum defect orbital calculation

Vertical excitation energies as well as related absolute photoabsorption oscillator strength data are very scarce in the literature for methane. In this study, we have characterized the three existing series of low-lying Rydberg states of CH4 by computing coupled cluster linear response (CCLR) vertical excitation energies together with oscillator strengths in the molecular-adapted quantum defect orbital formalism from a distorted Cs geometry selected on the basis of outer valence green function calculations. The present work provides a wide range of data of excitation energies and absolute oscillator strengths which correspond to the Rydberg series converging to the three lower ionization potential values of the distorted methane molecule, in energy regions for which experimentally measured data appear to be [email protected] [email protected] [email protected]

Choice of the initial antiretroviral treatment for HIV-positive individuals in the era of integrase inhibitors

BACKGROUND: We aimed to describe the most frequently prescribed initial antiretroviral therapy (ART) regimens in recent years in HIV-positive persons in the Cohort of the Spanish HIV/AIDS Research Network (CoRIS) and to investigate factors associated with the choice of each regimen. METHODS: We analyzed initial ART regimens prescribed in adults participating in CoRIS from 2014 to 2017. Only regimens prescribed in >5% of patients were considered. We used multivariable multinomial regression to estimate Relative Risk Ratios (RRRs) for the association between sociodemographic and clinical characteristics and the choice of the initial regimen. RESULTS: Among 2874 participants, abacavir(ABC)/lamivudine(3TC)/dolutegavir(DTG) was the most frequently prescribed regimen (32.1%), followed by tenofovir disoproxil fumarate (TDF)/emtricitabine (FTC)/elvitegravir(EVG)/cobicistat(COBI) (14.9%), TDF/FTC/rilpivirine (RPV) (14.0%), tenofovir alafenamide (TAF)/FTC/EVG/COBI (13.7%), TDF/FTC+DTG (10.0%), TDF/FTC+darunavir/ritonavir or darunavir/cobicistat (bDRV) (9.8%) and TDF/FTC+raltegravir (RAL) (5.6%). Compared with ABC/3TC/DTG, starting TDF/FTC/RPV was less likely in patients with CD4100.000 copies/mL. TDF/FTC+DTG was more frequent in those with CD4100.000 copies/mL. TDF/FTC+RAL and TDF/FTC+bDRV were also more frequent among patients with CD4<200 cells//muL and with transmission categories other than men who have sex with men. Compared with ABC/3TC/DTG, the prescription of other initial ART regimens decreased from 2014-2015 to 2016-2017 with the exception of TDF/FTC+DTG. Differences in the choice of the initial ART regimen were observed by hospitals' location. CONCLUSIONS: The choice of initial ART regimens is consistent with Spanish guidelines' recommendations, but is also clearly influenced by physician's perception based on patient's clinical and sociodemographic variables and by the prescribing hospital location

Full Configuration Interaction Study on the Tetrahedral Li4 Cluster

The Li4 cluster low lying electronic states were studied. In particular we investigated the tetrahedral geometry at full CI and coupled cluster level, with basis sets of increasing quality. The 5A2 electronic state, characterized by having all the valence electrons unpaired, forming a quite stable no-pair bonding state, was studied in greater detail. In order to compare the energies we also studied the Li4 rhombus singlet ground state. The ability of coupled cluster with perturbative triples to correctly reproduce energy levels in a quasi-degenerate system was validated with respect to the full CI

Despoblació i concentració : una aproximació a l'evolució demogràfica a Castella-la Manxa des del 1900 fins a l'actualitat

L'anàlisi del procés de pèrdua de població de les zones rurals de l'últim segle és fonamental per entendre els principals problemes que actualment tenen aquestes àrees. En el cas de Castella-la Manxa, es mostra clarament l'evolució i el canvi des d'una societat agrària a una societat terciaritzada. A partir dels censos de població del 1900 fins a l'actualitat, s'ha calculat un conjunt d'índexs demogràfics amb els quals s'ha realitzat una anàlisi estadística amb SPSS i amb els centres de gravetat de població i anàlisis clúster mitjançant el programari ArcGIS. S'ha pogut contrastar la concentració de la població en espais urbans, especialment les forces centrípetes d'atracció de l'àrea metropolitana de Madrid i de les ciutats del Mediterrani. A més, s'ha produït una progressiva consolidació dels processos de despoblació i masculinització del territori, fet que les polítiques sobre desenvolupament rural en funcionament durant l'últim quart de segle no han estat capaces de frenar ni de pal·liar.Analysis of the processes of population loss in rural areas in the last century is essential to understand the main problems that are currently being faced by these areas. In the case of Castilla-La Mancha, the shift from an agrarian to a tertiary society is plain to see. Using the population census from 1900 to the present, a set of demographic indices has been calculated that are used to perform statistical analyses with SPSS, while population centers of gravity and cluster analyses are developed using ArcGIS software. The concentration of the population in urban areas has been demonstrated, especially the centripetal forces of attraction of the metropolitan area of Madrid and the cities of the Mediterranean. The progressive consolidation of depopulation and masculinization processes in the region is also apparent, something which rural development policies implemented during the last quarter of a century have not been able to slow or alleviate.El análisis de los procesos de pérdida de población de las zonas rurales del último siglo es fundamental para entender los principales problemas que actualmente tienen estas áreas. En el caso de Castilla-La Mancha, se muestra claramente la evolución y el cambio desde una sociedad agraria a una sociedad terciarizada. A partir de los censos de población de 1900 hasta la actualidad, se ha calculado un conjunto de índices demográficos con los que se ha realizado un análisis estadístico con SPSS y con los centros de gravedad de población y análisis clúster a través del software ArcGIS. Se ha podido contrastar la concentración de la población en espacios urbanos, especialmente las fuerzas centrípetas de atracción del área metropolitana de Madrid y de las ciudades del Mediterráneo. Además, se ha producido una progresiva consolidación de los procesos de despoblación y masculinización en el territorio, hecho que las políticas sobre desarrollo rural puestas en marcha durante el último cuarto de siglo no han sido capaces de frenar ni de paliar

Local orbitals for quasi-degenerate systems

A CAS-SCF algorithm based on molecular orbitals that conserve their physical character during the iterative process has been developed. The method is based on the iterative partial diagonalization of the one-body density matrix, obtained from a Configuration Interaction restricted to the space of single excitations from the CAS. When localized guess orbitals are used, the locality property is conserved for the final orbitals. This localization technique is particularly suitable for the treatment of quasi-degenerated systems, since it can be applied to those cases that cannot be correctly described at SCF level. For large systems, the use of localized active orbitals leads to a huge reduction of the computational effort, and permits MR-CI treatments that would be out of the possibilities of the standard delocalized approaches