We present four benchmark databases of binding energies for nonbonded complexes. Four types of nonbonded interactions are considered:  hydrogen bonding, charge transfer, dipole interactions, and weak interactions. We tested 44 DFT methods and 1 WFT method against the new databases; one of the DFT methods (PBE1KCIS) is new, and all of the other methods are from the literature. Among the tested m...

Abstract This paper introduces 2MP-inverses, MP2-inverses, and C2MP-inverses, for rectangular matrices following a different approach to that used in the recent literature. These new inverses generalize some classical Instead of considering system matrix equations as usually, order define 2MP-inverses we consider construction from oblique projectors represented by means outer generalized invers...

In this work, three conformers of an aromatic amide derivative are theoretically analyzed. The theoretical methods used were based on the Kohn-Sham version of the density functional theory, considering three exchange-correlation functionals of different types: PBE, TPSS and B3LYP. The results obtained using these methods were compared to those obtained by the many-body perturbation theory to se...

We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2). obtain within many-body expansion (MBE) as well periodic boundary conditions (PBC) to compare both approaches. The systems we study are methane, carbon dioxide, ammonia, methanol. use tight convergence settings with a high precision, estimate uncertain...

This paper presents MarkPledge3 (MP3), the most efficient implementation 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). MP3 presents significant improvements over the previous MP specifications MP1 and MP2, namely approxi...

Equilibrium structures and energies of gas-phase molecular complexes SiH(4)···BH(3), SiH(4)···B(2)H(6), and SiH(4)···BCl(3) were determined using second-order Møller-Plesset perturbation theory (MP2) and the aug-cc-pVTZ basis set, with and without explicit core electron correlation. Single-point energies were calculated for the MP2-optimized structures using MP2 with the aug-cc-pVQZ basis set a...

A fast stochastic method for calculating the second order Møller-Plesset (MP2) correction to the correlation energy of large systems of electrons is presented. The approach is based on reducing the exact summation over occupied and unoccupied states to a time-dependent trace formula amenable to stochastic sampling. We demonstrate the abilities of the method to treat systems with thousands of el...

First-principles calculation of the standard formation enthalpy, ΔHf° (298 K), in such a large scale as required by chemical space explorations, is amenable only with density functional approximations (DFAs) and certain composite wave function theories (cWFTs). Unfortunately, accuracies popular range-separated hybrid, “rung-4” DFAs, cWFTs that offer best accuracy-vs-cost trade-off have until no...

The central nervous system (CNS) represents an excellent model system for examining how a multitude of unique cell fates are specified. We find that asymmetric localization of the numb protein autonomously controls a binary cell fate decision in the Drosophila CNS. The simplest lineage in the Drosophila CNS is that of the MP2 precursor: it divides unequally to generate the dMP2 and vMP2 neurons...