Mattia Walschaers, 2, ∗ Jack Kuipers, 4 Juan-Diego Urbina, Klaus Mayer, Malte Christopher Tichy, Klaus Richter, and Andreas Buchleitner Physikalisches Institut, Albert-Ludwigs-Universitat Freiburg, Hermann-Herder-Str. 3, D-79104 Freiburg, Germany Instituut voor Theoretische Fysica, University of Leuven, Celestijnenlaan 200D, B-3001 Heverlee, Belgium Institut für Theoretische Physik, Universität...

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the no...

Recently, the surprising result that ab initio calculations on benzene and other planar arenes at correlated MP2, MP3, configuration interaction with singles and doubles (CISD), and coupled cluster with singles and doubles levels of theory using standard Pople's basis sets yield nonplanar minima has been reported. The planar optimized structures turn out to be transition states presenting one o...

Short-Range Correlation Models in Electronic Structure Theory by Matthew Bryant Goldey Doctor of Philosophy in Chemistry University of California, Berkeley Professor Martin Head-Gordon, Chair Correlation methods within electronic structure theory focus on recovering the exact electronelectron interaction from the mean-field reference. For most chemical systems, including dynamic correlation, th...

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...

Generalized Relativistic Effective Core Potential (GRECP) calculation of spectroscopic constants for the HgH molecule and its ions is carried out with the help of Fock-space Relativistic Coupled Cluster method with Single and Double cluster amplitudes (RCC-SD). The calculated spectroscopic constants are compared with experimental data and results of calculations of other groups. Errors of the p...

interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to tspp)with na+ has been examined using hf level of theory with 6-31g* basis set. counterpoise (cp)correction has been used to show the extent of the basis set superposition error (bsse) on thepotential energy curves. the numbers of na+ have a significant effect on the calculated potentialenergy curve (includ...