Benchmark studies on small molecules

The prediction of molecular equilibrium structures by the standard electronic wave functions , T. Helgaker, J. Gauss, P. J0rgensen, and J. Olsen, J. Chem. Phys., 1997, 106, 6430-6440. 

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models , A. Halkier, H. Koch, P. J0rgensen, I. M. Beck Nielsen, and T. Helgaker, Theoret. Chem. Acc., 1997, 97, 150-157. 

Atomic spin densities from correlation-consistent basis sets , I. Carmichael, J. Phys. Chem., 1997, 101, 4633-4636. 

A reference calculation to evaluate the performance of a theoretical model or of computer software or hardware. 

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Basis Sets Correlation Consistent Sets Benchmark Studies on Small Molecules Coupled-cluster Theory Gradient Theory M0ller-Plesset Perturbation Theory NMR Chemical Shift Computation Ab Initio Spin Contamination Symmetry in Chemistry. 

Basis Sets Correlation Consistent Sets Benchmark Studies on Small Molecules. 

Benchmark Studies on Small Molecules Configuration Interaction Gradient Theory Green s Functions and Propagators for Chemistry Molecular Magnetic Properties Mpl-ler-Plesset Perturbation Theory ru-Dependent Wavefunc-tions Spin Contamination. 

Benchmark Studies on Small Molecules Cambridge Structural Database Chemical Engineering Databases Factual Information Databases Force Fields A General Discussion Inorganic Chemistry Databases Quality Control, Data Analysis Rates of Chemical Reactions Spectroscopic Databases. 

Benchmark Studies on Small Molecules Configuration Interaction Coupled-cluster Theory Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Geometry Optimization 1 Geometry Optimization 2 ... 

Benchmark Studies on Small Molecules Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Conformational Analysis 3 Coupled-cluster Theory Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Density Functional Theory Applications to Transition Metal Problems G2 Theory Heats of Formation Integrals of Electron Repulsion Localized MO SCF Methods M0ller-Plesset Perturbation Theory Spin Contamination Spin-coupled Theory. 

Applications of ab initio quantum mechanical methods are described in ECC articles by Charles Bauschlicher Transition Metals Applications), Weston Borden Diradicals), Attila Csaszar Anharmonic Molecular Force Fields), Michael Dolg Lanthanides and Actinides), and Jan Martin Benchmark Studies on Small Molecules). 

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