Coupled-cluster optimization techniques

Configuration Interaction Coupled-cluster Theory Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field M0ller-Plesset Perturbation Theory Numerical Hartree-Fock Methods for Molecules Pericyclic Reactions The Diels-Alder Reaction Solvation Modeling Transition Structure Optimization Techniques. 

In order to obtain more accurate energetic values, the electronic energies of the global minima are calculated using the coupled-cluster CCSD(T) theory at the complete basis set limit (CBS) for the small sizes of n = 2-8, and the composite G3B3 technique for all B[J clusters considered (with n — 2 20). Geometrical parameters are also fully optimized at the coupled-cluster CCSD(T) theory for... 

Theoretical studies of the properties of the individual components of nanocat-alytic systems (including metal nanoclusters, finite or extended supporting substrates, and molecular reactants and products), and of their assemblies (that is, a metal cluster anchored to the surface of a solid support material with molecular reactants adsorbed on either the cluster, the support surface, or both), employ an arsenal of diverse theoretical methodologies and techniques for a recent perspective article about computations in materials science and condensed matter studies [254], These theoretical tools include quantum mechanical electronic structure calculations coupled with structural optimizations (that is, determination of equilibrium, ground state nuclear configurations), searches for reaction pathways and microscopic reaction mechanisms, ab initio investigations of the dynamics of adsorption and reactive processes, statistical mechanical techniques (quantum, semiclassical, and classical) for determination of reaction rates, and evaluation of probabilities for reactive encounters between adsorbed reactants using kinetic equation for multiparticle adsorption, surface diffusion, and collisions between mobile adsorbed species, as well as explorations of spatiotemporal distributions of reactants and products. 

---