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
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.
Single-reference ab initio methods for the calculation of excited states of large molecules.
Advances in methods and algorithms in a modern quantum chemistry program package.
- Y. Shao, L. F. Molnar, M. Head‐Gordon
- ChemistryPhysical Chemistry, Chemical Physics - PCCP
- 4 July 2006
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.
A fifth-order perturbation comparison of electron correlation theories
A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation
We derived the analytic gradient for the excitation energies from a time-dependent density functional theory calculation within the Tamm–Dancoff approximation (TDDFT/TDA) using Gaussian atomic…
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.
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided.