Software for the frontiers of quantum chemistry:An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear–electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an “open teamware” model and an increasingly modular design

New and Fringe Residential Development and Emergency Medical Services Response Times in the United States

Much has been written over the years about longer emergency medical services (EMS) response times in rural areas as opposed to urban areas. Yet within urban areas, outside of case studies of certain cities, not much has been written about longer EMS response times in newer, fringe suburban or ex-urban areas. Examining first the largest county within each metro area and next the municipalities and unincorporated areas of all of the counties of metropolitan areas, the findings of this exploratory research note show that the density and age of different residential areas or jurisdictions explain some of the variation in average EMS response times between urban and suburban or ex-urban locations. Holding other things constant, those who live in more sparsely settled and newer developments tend to have longer waiting times for EMS. The implications for regional growth management are discussed

Physical activity intensity, bout-duration, and cardiometabolic risk markers in children and adolescents.

OBJECTIVES: To determine the role of physical activity intensity and bout-duration in modulating associations between physical activity and cardiometabolic risk markers. METHODS: A cross-sectional study using the International Children's Accelerometry Database (ICAD) including 38,306 observations (in 29,734 individuals aged 4-18 years). Accelerometry data was summarized as time accumulated in 16 combinations of intensity thresholds (≥500 to ≥3000 counts/min) and bout-durations (≥1 to ≥10 min). Outcomes were body mass index (BMI, kg/m2), waist circumference, biochemical markers, blood pressure, and a composite score of these metabolic markers. A second composite score excluded the adiposity component. Linear mixed models were applied to elucidate the associations and expressed per 10 min difference in daily activity above the intensity/bout-duration combination. Estimates (and variance) from each of the 16 combinations of intensity and bout-duration examined in the linear mixed models were analyzed in meta-regression to investigate trends in the association. RESULTS: Each 10 min positive difference in physical activity was significantly and inversely associated with the risk factors irrespective of the combination of intensity and bout-duration. In meta-regression, each 1000 counts/min increase in intensity threshold was associated with a -0.027 (95% CI: -0.039 to -0.014) standard deviations lower composite risk score, and a -0.064 (95% CI: -0.09 to -0.038) kg/m2 lower BMI. Conversely, meta-regression suggested bout-duration was not significantly associated with effect-sizes (per 1 min increase in bout-duration: -0.002 (95% CI: -0.005 to 0.0005) standard deviations for the composite risk score, and -0.005 (95% CI: -0.012 to 0.002) kg/m2 for BMI). CONCLUSIONS: Time spent at higher intensity physical activity was the main determinant of variation in cardiometabolic risk factors, not bout-duration. Greater magnitude of associations was consistently observed with higher intensities. These results suggest that, in children and adolescents, physical activity, preferably at higher intensities, of any bout-duration should be promoted

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange-correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variational reduced density-matrix methods. Methods highlighted in Q-Chem 5 include a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques. High-performance capabilities including multithreaded parallelism and support for calculations on graphics processing units are described. Q-Chem boasts a community of well over 100 active academic developers, and the continuing evolution of the software is supported by an "open teamware" model and an increasingly modular design