Atomic Structure Computations

In atomic structures many problems are analyzed in a system of differential equations of the Schrodinger type of the form  

In the present review we will analyze the numerical methods used for the numerical solution of the above equation (1) or for the efficient solution of systems of equations of the form (1). 

In Section 2 we will investigate the methods with coefficients dependent on the 

Chemical Modelling Applications and Theory, Volume 1 The Royal Society of Chemistry, 2000 

2 Methods with Coefficients Dependent on the Frequency of the Problem 

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T. E. Simos, Atomic Structure Computations in Chemical Modelling Applications and Theory, ed. A. Hinchliffe, UMIST, The Royal Society of Chemistry, 2000, pp. 38-142. 

A lot of the modern research in quantum chemistry is focused on improving the valence bond and molecular orbital methods for calculating molecular properties. Different underlying approximations and different orbital functions are tried, and the results are compared with previous calculations and with experimental data to determine which methods give the best results. It is often the case that the best choice of quantum chemical method depends on the particular molecule or molecular property being studied. SEE ALSO Atomic Structure Computational Chemistry Molecular Structure Theoretical Chemistry. 

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