A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and openshell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolitecatalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Keywords quantum chemistry, software, electronic structure theory, density functional theory, electron correlation, computational modelling, Q-Chem Disciplines Chemistry CommentsThis article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014. RightsWorks produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted. Authors 185A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly corre...

We perform numerical simulations of a disc-planet system using various grid-based and smoothed particle hydrodynamics (SPH) codes. The tests are run for a simple setup where Jupiter and Neptune mass planets on a circular orbit open a gap in a protoplanetary disc during a few hundred orbital periods. We compare the surface density contours, potential vorticity and smoothed radial profiles at several times. The disc mass and gravitational torque time evolution are analyzed with high temporal resolution. There is overall consistency between the codes. The density profiles agree within about 5% for the Eulerian simulations while the SPH results predict the correct shape of the gap although have less resolution in the low density regions and weaker planetary wakes. The disc masses after 200 orbital periods agree within 10%. The spread is larger in the tidal torques acting on the planet which agree within a factor 2 at the end of the simulation. In the Neptune case the dispersion in the torques is greater than for Jupiter, possibly owing to the contribution from the not completely cleared region close to the planet.Comment: 32 pages, accepted for publication in MNRA

If a point mass moves through a uniform gas cloud, at what rate does it accrete material? This is the question studied by Bondi, Hoyle and Lyttleton. This paper draws together the work performed in this area since the problem was first studied. Time has shown that, despite the simplifications made, Bondi, Hoyle and Lyttleton made quite accurate predictions for the accretion rate. Bondi-Hoyle-Lyttleton accretion has found application in many fields of astronomy, and these are also discussed.