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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.
The re-optimization of a recently proposed long-range corrected hybrid density functional, omegaB97X-D, to include empirical atom-atom dispersion corrections yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions.
Systematic optimization of long-range corrected hybrid density functionals.
The qualitative failures of the commonly used hybrid density functionals in some "difficult problems," such as dissociation of symmetric radical cations and long-range charge-transfer excitations, are significantly reduced by the present LC hybriddensity functionals.
MP2 energy evaluation by direct methods
Abstract An efficient algorithm is presented for evaluating the second-order Moller-Plesset (MP2) energy directly from two-electron integrals in the atomic orbital basis, i.e. the integrals are not
Simulated Quantum Computation of Molecular Energies
Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm and mapping of the molecular wave function to the quantum bits are described.
Current status of the AMOEBA polarizable force field.
It is shown that the AMOEBA force field is in fact a significant improvement over fixed charge models for small molecule structural and thermodynamic observables in particular, although further fine-tuning is necessary to describe solvation free energies of drug-like small molecules, dynamical properties away from ambient conditions, and possible improvements in aromatic interactions.
A fifth-order perturbation comparison of electron correlation theories
Abstract Electron correlation theories such as configuration interaction (CI), coupled-cluster theory (CC), and quadratic configuration interaction (QCI) are assessed by means of a Moller-Plesset
Advances in methods and algorithms in a modern quantum chemistry program package.
Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.
Toward a systematic molecular orbital theory for excited states
calculated energy of the 2Z state of A10 is lower by 8.6 kcal/mol than that of the ZII state and in good agreement with the previously calculated valueZo (9.9 kcal/mol). The calculated energy of
Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions.
The key issue of binding strengths is examined from a basic perspective by surveying the distinct classes of interactions (dispersion, electrostatics, orbital interactions) in first a general way, and then in the context of calculated binding affinities for a range of model systems.