Intermolecular potential energy surface (IPS) for protein — protein has been examined using RHF, DFT-B3LYPand MP2 levels of theory with 6-31G, 6-31G* basis sets. A number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...

High-accuracy electronic structure calculations with correlated wave functions demand the use of large basis sets and complete-basis extrapolation, but the accuracy of fragment-based quantum chemistry methods has most often been evaluated using double-ζ basis sets, with errors evaluated relative to a supersystem calculation using the same basis set. Here, we examine the convergence towards the ...

in the present study we search potential of pt-decorated graphene (ptg) as a new nanostructure adsorbent for nitrous oxide (n2o) using density functional theory (dft). after fully relaxation of different possible orientations of n2o-ptg complex, we distinguished two optimized configurations for this system; 1- terminal n-side of gas is oriented towards pt so that the molecule axis is perpendicu...

In the United States, university level software engineering education started at the graduate level. Early programs such as the University of Seattle, and the Wang Institute were Master's degree programs. Throughout the 1980's the number of graduate programs expanded as the efforts of the Software Engineering Institute and other factors encouraged to this growth. These graduate programs serve s...

intermolecular potential energy surface (ips) for protein — protein has been examined using rhf, dft-b3lypand mp2 levels of theory with 6-31g, 6-31g* basis sets. a number of basis sets were used in order to evaluatethe basis set effects, at all three levels of theory, basis sets has significant effects on the calculated potentialenergy curves (including position, depth and width of the potentia...

Density function M06 method has been used to optimize the geometries of shikonin -thymine at 6-311++G** basis. Finally, fourteen stabilized complexes have been obtained. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes were corrected by basis set sup...

The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...

The Generalized Relativistic Effective Core Potential (GRECP) calculation of spectroscopic constants for the HgH molecule and its ion is carried out with the help of the Fock-space Relativistic Coupled Cluster (RCC) method. The Basis Set Superposition Errors (BSSE) are estimated and discussed. It is demonstrated that the triple cluster amplitudes at least for 13 external electrons should be tak...

This report deals with the quantum-chemical evaluation of energetics and thermodynamics simultaneous encapsulation HF H2O by IPR (isolated pentagon rule) C70 fullerene cage, yielding H2O·HF@C70 species which were synthesized characterized recently, thus further expanding family endohedrals non-metallic encapsulates. The structures optimized at DFT (density functional theory) M06-2X/6-31++G** le...