Full Citation: J. A. Pople, "Quantum Chemical Models (Nobel Lecture)", Angew. Chem. Int. Ed. 38, 1894–1902 (1999). DOI: 10.1002/(SICI)1521-3773(19990712)38:13/14<1894::AID-ANIE1894>3.0.CO;2-H.

Discussed on January 30, 2019.

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Description

This paper discusses the different types of quantum chemical models(almost all wavefunction based ab initio methods). It briefs about the rise of different theoretical models, their failures and improvement on these models. Initially, its states about the features of a theoretical model then start describing the Hartree-Fock(HF) model then slightly leans towards types of basis-sets. Neglecting the electron correlation turns out to be the major fault in the HF model. Treating correlation leads to Correlated Models that are better than the HF model. Correlated Models includes Configuration Interaction (CI), perturbation theory (MPn), coupled cluster methods. These methods systematically treat the correlation by evaluating more than one slater determinants. Treating correlation also leads to an increase in computational cost. This papers also touch briefly the general Energy Models which involves predicting energies which are comparable to the experiments. In the end, comments on Density Functional Theory which is based on one-electron density method and is computationally affordable.

Basis Set v. Level of Theory Chart gives a good portrait of how close one can approach the exact solution to the schrodinger equation.

Keywords

quantum,methods,chemistry,hartree,fock,wavefunction,post,theoretical,models,experimental,basis,sets,coefficients,scf,field,roothan,energy,states,gaussian,dft, good delineation of why each of level of theory is important