Remarks on wave function theory and methods

Abstract

Methods of computational chemistry seem to often be simply a melange of undecipherable acronyms. Frequently, the ability to characterize methods with respect to their quality and applied approximations or to ascribe the proper methodology to the physicochemical property of interest is sufficient to perform research. However, it is worth knowing the fundamental ideas underlying the computational techniques so that one may exploit the approximations intentionally and efficiently. This chapter is an introduction to quantum chemistry methods based on the wave function search in one-electron approximation.