MP2 provides a good description of hydrogen bonding in water clusters and includes longrange dispersion interactions without the need to introduce empirical elements in the description of the interatomic potential. To assess its performance for bulk liquid water under ambient conditions, an isobaric-isothermal (NpT) Monte Carlo simulation at the second-order Moller-Plesset perturbation theory l...

The alkylation of benzene by ethene over H-ZSM-5 is analyzed by means of a hybrid MP2:DFT scheme. Density functional calculations applying periodic boundary conditions (PBE functional) are combined with MP2 energy calculations on a series of cluster models of increasing size which allows extrapolation to the periodic MP2 limit. Basis set truncation errors are estimated by extrapolation of the M...

The prediction of 13C chemical shifts can be challenging with density functional theory (DFT). In this study 39 different functionals and three basis sets were tested on neutral alkylpyrroles their corresponding protonated species. calculated shielding constants compared to experimental data results from previous calculations at the MP2. We find that meta-hybrid TPSSh either Pople style set 6-3...

A satisfactory account of the van der Waals (vdW) (London dispersion) forces is, in general not possible by the Kohn-Sham method using standard local, semilocal generalized gradient approximation (GGA), or meta-GGA density functionals. The recently proposed range-separated hybrid (RSH) approach, supplemented by second order perturbational corrections (MP2) to include long-range dynamic correlat...

BACKGROUND The Drosophila central nervous system (CNS) develops from a segmentally reiterated array of 30 neural precursors. Each precursor acquires a unique identity and goes through a stereotyped cell lineage to produce an invariant family of neurons and/or glia. The proneural genes achaete, scute and lethal of scute are required for neural precursor formation in the Drosophila CNS, and are e...

Adsorption of water onto metal oxide surfaces is a long-standing problem motivated by relevance to many promising technological applications. In this work, we compute the adsorption energy of water on SrTiO3 using periodic Møller-Plesset second-order perturbation theory (MP2). We compare our MP2 results to density functional and hybrid density functional theory calculations with and without the...

Accurate MP2 and CCSD(T) complete basis set (CBS) interaction energy curves (14 points for each curve) have been obtained for 20 of the dimers reported in the S22 set and analytical Morse curves have been fitted that can be used in developing updated density functional theory (DFT) and force field models. The magnitude and the effect of the basis set superposition error (BSSE) were carefully in...

The methamphetamine has been studied theoretically at the MP2 [1]/6-31G[2] level in gas phase.Methamphetamine has been investigated Via NMR, Frequencies Calculation and NBO analysis. Thestructure of methamphetamine was designed primarily using of Chem. Bio Draw and it geometry hasbeen optimized at the MP2/6-31G computational level. The present work consists the study of themethamphetamine repor...

the character of the intermolecular interactions in cl2-hx (x =f, cl and br) complexes has been investigated by means of the second-order möller–plesset perturbation theory (mp2) and the density functional theory (dft) calculations. the results show that there are two types of lowest interaction potential equilibrium structures in the interactions between cl2 and hx: x∙∙∙cl type geometry and hy...