The ab initio scalar ZORA approach, which was previously tested within the context of numerical and basis set SCF calculations, is generalized to include electron correlation. The technical details of the method are investigated in calculations on the systems Ne2, Ar2, Kr2 and Xe2. For the weakly bonded rare gas dimers we calculated the bond lengths and well depths using the non-relativistic ZO...

The HF/3s2pld and MP213s2pld structures, energies and vibrational frequencies were calculated for ten N8 isomers, corresponding to ten analogous CH structures. Comparative calculations using density functional theory (DFT), with a cc-pVTZ basis set, were also performed. All ten structures were found to be local minima on the energy hypersurface at the Hartree-Fock (HF) level, whereas at the sec...

Ab initio MP2/aug’-cc-pVTZ calculations have been carried out to determine the structures and binding energies of complexes BeF2, BeF3–1, BeF4–2 with n H2O molecules, n = 1–6. For each ...

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...

Predictions of the BLYP density functional are compared with wavefunction-based calculations for several structural and Ž . q dynamical properties of H O H . We focus attention on properties important for proton transfer in this cluster. Good 2 3 Ž . agreement between density functional theory DFT calculations and all-electron MP2 results is found for energies, structures, and vibrational prope...

The infrared (IR) and Raman spectra of triphenylene with intensities were calculated using both density functional theory (DFT, B3LYP method) and Moller-Plesset perturbation method of second order (MP2) with ccpVDZ basis set. Spectra were compared with experimentally measured; the agreement between the observed and calculated spectra is good in case of IR spectroscopy, MP2 simulated spectra wer...

This paper presents MarkPledge3 (MP3), the most efficient specification of the MarkPledge (MP) technique. The MP technique allows the voter to verify that her vote is correctly encrypted with a soundness of 1−2−α, with 20 ≤ α ≤ 30, just by performing a match of a small string (4-5 characters). Due to its simplicity, verifying the election public data (vote encryptions and tally) in MP3 is 2.6 t...

In this study, types of the intermolecular interactions, interaction energies, void analysis diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)zinc(II) dihydrate (Complex 1), diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)nickel(II) 2), diaquabis(3,4-dimethoxybenzoate)bis(nicotinamide)cobalt(II) 3), whose crystal structures were characterized before, investigated with help CrystalExplorer prog...

We have performed periodic density functional and periodic local MP2 calculations for the adsorption of hydrogen fluoride and water on the four low index surfaces (001), (100), (101) and (110) of magnesium fluoride. While the adsorption of HF is described well using B3LYP, MP2 is required for a good description of the adsorption of H2O. Post-optimization dispersion corrections of B3LYP are foun...

We discuss the present status and reliability of theoretical predictions of noble-gas hydride molecules. It is shown that the single-reference MP2 calculations can produce a rather inaccurate energy diagram for the formation of noble-gas hydrides, and this may mislead the theoretical predictions. We suggest that the computational dissociation energy of the HY precursors should always be compare...