Molecular Physics

Foreword
pp. 2313-2313(1)
Authors: Gauss, Jürgen; Helgaker, Trygve; Stanton, John F.

Hyper Raman spectra calculated in a time-dependent Hartree–Fock method
pp. 2315-2320(6)
Authors: Mohammed, Abdelsalam; Ågren, Hans; Ringholm, Magnus; Thorvaldsen, Andreas J.; Ruud, Kenneth

Effects of vibrational averaging on coupled cluster calculations of spin–spin coupling constants for hydrocarbons
pp. 2321-2327(7)
Authors: Sneskov, Kristian; Stanton, John F.

Comparing long-range corrected functionals in the cis–trans isomerisation of the retinal chromophore
pp. 2329-2336(8)
Authors: Rostov, Ivan V.; Kobayashi, Rika; Amos, Roger D.

Harmonically trapped jellium
pp. 2337-2342(6)
Authors: Loos, Pierre-François; Gill, Peter M.W.

A remark on the disconnected nature of Lagrange equations in the context of a linear-scaling implementation of the coupled-cluster energy gradients
pp. 2343-2348(6)
Authors: Lyakh, Dmitry I.; Bartlett, Rodney J.

A coupled-cluster approach to the relative strains in [1.1.1]propellane, its derivatives and hetero[1.1.1]propellanes
pp. 2349-2357(9)
Authors: Xu, Hanying; Saebo, Svein; Pittman, Charles U.

Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry
pp. 2359-2369(11)
Authors: Cazzoli, Gabriele; Puzzarini, Cristina; Gauss, Jürgen

Phenolic polymer–surface interactions from ab initio computations
pp. 2371-2380(10)
Authors: Bauschlicher, Charles W.; Lawson, John W.

Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
pp. 2381-2399(19)
Authors: Feller, David; Peterson, Kirk A.; Dixon, David A.

Defined-sector explicit solvent in the continuum model approach for computational prediction of pK _a
pp. 2401-2412(12)
Authors: Abramson, Rebecca; Baldridge, Kim K.

The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
pp. 2413-2417(5)
Authors: Izsák, Róbert; Hansen, Andreas; Neese, Frank

Fundamental vibrational frequencies and spectroscopic constants for the methylperoxyl radical, CH₃O₂, and related isotopologues ¹³CH₃OO, CH₃ ¹⁸O¹⁸O, and CD₃OO
pp. 2419-2427(9)
Authors: Agarwal, Jay; Simmonett, Andrew C.; Schaefer, Henry F.

In search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradient
pp. 2429-2438(10)
Authors: Pohler, Larissa; Kleinschmidt, Martin; Etinski, Mihajlo; Marian, Christel M.

Molecular structure of a gold β-octakis(trifluoromethyl)-meso-triarylcorrole: an 85° difference in saddling dihedral relative to copper
pp. 2439-2444(6)
Authors: Thomas, Kolle E.; Beavers, Christine M.; Ghosh, Abhik

Explorative computational study of the singlet fission process
pp. 2445-2454(10)
Authors: Havenith, Remco W.A.; de Gier, Hilde D.; Broer, Ria

The binatural orbitals of electronic transitions
pp. 2455-2464(10)
Authors: Malmqvist, Per Åke; Veryazov, Valera

Dissociation dynamics of the low-lying Rydberg states of Xe₂: a velocity map imaging study
pp. 2465-2475(11)
Authors: Hopkins, W. Scott; Mackenzie, Stuart R.

Explicitly correlated benchmark calculations on C₈H₈ isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?
pp. 2477-2491(15)
Authors: Karton, Amir; Martin, Jan M.L.

The extended S₁/S₀ conical intersection seam for the photochemical 2 + 2 cycloaddition of two ethylene molecules
pp. 2493-2501(9)
Authors: Serrano-Pérez, Juan J.; Bearpark, Michael J.; Robb, Michael A.

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces
pp. 2503-2512(10)
Authors: Baranowska-Ła¸czkowska, Angelika; Fernández, Berta; Rizzo, Antonio; Jansík, Branislav

Refined energetic ordering for sulphate–water (n = 3–6) clusters using high-level electronic structure calculations
pp. 2513-2521(9)
Authors: Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

The MP2 binding energy of the ethene dimer and its dependence on the auxiliary basis sets: a benchmark study using a newly developed infrastructure for the processing of quantum chemical data
pp. 2523-2534(12)
Authors: Glöß, Andreas; Brändle, Martin P.; Klopper, Wim; Lüthi, Hans P.

Atomic C ₆ dispersion coefficients: a four-component relativistic Kohn–Sham study
pp. 2535-2541(7)
Authors: Sulzer, David; Norman, Patrick; Saue, Trond

First-order properties and Buckingham birefringence of N₂O and OCS – A computational (re)investigation
pp. 2543-2555(13)
Authors: Coriani, Sonia; Puzzarini, Cristina; Rizzo, Antonio

On one-electron basis set extrapolation of atomic and molecular correlation energies
pp. 2557-2567(11)
Author: Schwenke, David W.

Construction of the two-electron contribution to the Fock matrix by numerical integration
pp. 2569-2578(10)
Authors: Losilla, Sergio A.; Mehine, Mooses M.; Sundholm, Dage

Parallelization of the polarizable embedding scheme for higher-order response functions
pp. 2579-2586(8)
Authors: Steindal, Arnfinn Hykkerud; Olsen, Jógvan Magnus Haugaard; Frediani, Luca; Kongsted, Jacob; Ruud, Kenneth

Accurate and efficient calculation of excited vibrational states from quartic potential energy surfaces
pp. 2587-2598(12)
Authors: Davisson, John L.; Brinkmann, Nicole R.; Polik, William F.

Potential energy surface for xlink="http://www.w3.org/1999/xlink" xlink:href="tmph_a_725137_o_ilm0001.gif"/> dissociation including spin–orbit effects
pp. 2599-2609(11)
Authors: Siebert, Matthew R.; Aquino, Adelia J.A.; de Jong, Wibe A.; Granucci, Giovanni; Hase, William L.

The NMR indirect nuclear spin–spin coupling constant of the HD molecule
pp. 2611-2617(7)
Authors: Helgaker, Trygve; Jaszuński, Michał; Garbacz, Piotr; Jackowski, Karol