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We consider several spin-unrestricted random-phase approximation (RPA) variants for calculating correlation energies, with and without range separation, and test them on datasets of atomization energies and reaction barrier heights. We show that range separation greatly improves the accuracy of all RPA variants for these properties. Moreover, we show that a RPA variant with exchange, hereafter referred to as RPAx-SO2, first proposed by Szabo and Ostlund [J. Chem. Phys. 67, 4351 (1977)] in a spin-restricted closed-shell formalism, and extended here to a spin-unrestricted formalism, provides on average the most accurate range-separated RPA variant for atomization energies and reaction barrier heights. Since this range-separated RPAx-SO2 method had already been shown to be among the most accurate range-separated RPA variants for weak intermolecular interactions [J. Toulouse et al., J. Chem. Phys. 135, 084119 (2011)], this works confirms range-separated RPAx-SO2 as a promising method for general chemical applications.
No abstract prepared.
Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-shell states of small molecules based on non-relativistic and spin-free exact two-component (SFX2C) relativistic equation-of-motion coupled-cluster (EOM-CC) as well as spin-orbital-based restricted open-shell Hartree-Fock coupled-cluster (ROHF-CC) methods are reported. Relativistic effects, the performance of the EOM-CC and ROHF-CC methods for treating electron correlation, as well as basis-set convergence have been carefully analyzed. Consideration of relativistic effects is necessary for accurate calculations on systems containing third-row (K-Kr) and heavier elements, as expected, and the SFX2C approach is shown to be a useful cost-effective option here. Further, it is demonstrated that the EOM-CC methods constitute flexible and accurate alternatives to the ROHF-CC methods in the calculations of nuclear quadrupole-coupling parameters for open-shell states.
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We determine the absolute dimensions of the eclipsing binary V578 Mon, a detached system of two early B-type stars (B0V + B1V, P = 2.40848 days) in the star-forming region NGC 2244 of the Rosette Nebula. From the light curve analysis of 40 yr of photometry and the analysis of HERMES spectra, we find radii of 5.41 ± 0.04 R{sub ☉} and 4.29 ± 0.05 R{sub ☉}, and temperatures of 30,000 ± 500 K and 25,750 ± 435 K, respectively. We find that our disentangled component spectra for V578 Mon agree well with previous spectral disentangling from the literature. We also reconfirm the previous spectroscopic orbit of V578 Mon finding that masses of 14.54 ± 0.08 M{sub ☉} and 10.29 ± 0.06 M{sub ☉} are fully compatible with the new analysis. We compare the absolute dimensions to the rotating models of the Geneva and Utrecht groups and the models of the Granada group. We find that all three sets of models marginally reproduce the absolute dimensions of both stars with a common age within the uncertainty for gravity-effective temperature isochrones. However, there are some apparent age discrepancies for the corresponding mass-radius isochrones. Models with larger convective overshoot, >0.35, worked best. Combined with our previously determined apsidal motion of 0.07089{sub −0.00013}{sup +0.00021} deg cycle{sup –1}, we compute the internal structure constants (tidal Love number) for the Newtonian and general relativistic contribution to the apsidal motion as log k {sub 2} = –1.975 ± 0.017 and log k {sub 2} = –3.412 ± 0.018, respectively. We find the relativistic contribution to the apsidal motion to be small, <4%. We find that the prediction of log k {sub 2,theo} = –2.005 ± 0.025 of the Granada models fully agrees with our observed log k {sub 2}.
We evaluate the performance of the Sloan Digital Sky Survey (SDSS) DR8 redMaPPer photometric cluster catalog by comparing it to overlapping X-ray- and Sunyaev-Zeldovich (SZ)-selected catalogs from the literature. We confirm that the redMaPPer photometric redshifts are nearly unbiased ((Δz) ≤ 0.005), have low scatter (σ {sub z} ≈ 0.006-0.02, depending on redshift), and have a low catastrophic failure rate (≈1%). Both the T{sub X} -λ and M {sub gas}-λ scaling relations are consistent with a mass scatter of σ{sub ln} {sub M|λ} ≈ 25%, albeit with a ≈1% outlier rate due to projection effects (λ is the cluster richness estimated employed by redMaPPer). This failure rate is somewhat lower than that expected for the full cluster sample but is consistent with the additional selection effects introduced by our reliance on X-ray and SZ selected reference cluster samples. Where the redMaPPer DR8 catalog is volume-limited (z ≤ 0.35), the catalog is 100% complete above T{sub X} ≳ 3.5 keV, and L{sub X} ≳ 2 × 10{sup 44} erg s{sup –1}, decreasing to 90% completeness at L{sub X} ≈ 10{sup 43} erg s{sup –1}. All rich (λ ≳ 100), low-redshift (z ≲ 0.25) redMaPPer clusters are X-ray-detected in the ROSAT All Sky Survey, and 86% of the clusters are correctly centered. Compared to other SDSS photometric cluster catalogs, redMaPPer has the highest completeness and purity, and the best photometric redshift performance, though some algorithms do achieve comparable performance to redMaPPer in subsets of the above categories and/or in limited redshift ranges. The redMaPPer richness is clearly the one that best correlates with X-ray temperature and gas mass. Most algorithms (including redMaPPer) have very similar centering performance as tested by comparing against X-ray centers, with only one exception which performs worse.
Active galactic nuclei (AGNs) are well-known to exhibit flux variability across a wide range of wavelength regimes, but the precise origin of the variability at different wavelengths remains unclear. To investigate the relatively unexplored near-IR (NIR) variability of the most luminous AGNs, we conduct a search for variability using well sampled JHK{sub s}-band light curves from the Two Micron All Sky Survey (2MASS) calibration fields. Our sample includes 27 known quasars with an average of 924 epochs of observation over three years, as well as one spectroscopically confirmed blazar (SDSS J14584479+3720215) with 1972 epochs of data. This is the best-sampled NIR photometric blazar light curve to date, and it exhibits correlated, stochastic variability that we characterize with continuous auto-regressive moving average (CARMA) models. None of the other 26 known quasars had detectable variability in the 2MASS bands above the photometric uncertainty. A blind search of the 2MASS calibration field light curves for active galactic nucleus (AGN) candidates based on fitting CARMA(1,0) models (damped-random walk) uncovered only seven candidates. All seven were young stellar objects within the ρ Ophiuchus star forming region, five with previous X-ray detections. A significant γ-ray detection (5σ) for the known blazar using 4.5 yr of Fermi photon data is also found. We suggest that strong NIR variability of blazars, such as seen for SDSS J14584479+3720215, can be used as an efficient method of identifying previously unidentified γ-ray blazars, with low contamination from other AGNs.
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