Evolution of computational chemistry, the "launch pad" to scientific computational models: The early days from a personal account, the present status from the TACC-2012 congress, and eventual future applications from the global simulation approach

Abstract

This is the introductory chapter to the AIP Proceedings volume "Theory and Applications of Computational Chemistry: The First Decade of the Second Millennium" where we discuss the evolution of "computational chemistry". Very early variational computational chemistry developments are reported in Sections 1 to 7, and 11, 12 by recalling some of the computational chemistry contributions by the author and his collaborators (from late 1950 to mid 1990); perturbation techniques are not considered in this already extended work. Present day's computational chemistry is partly considered in Sections 8 to 10 where more recent studies by the author and his collaborators are discussed, including the Hartree-Fock-Heitler-London method; a more general discussion on present day computational chemistry is presented in Section 14. The following chapters of this AIP volume provide a view of modern computational chemistry. Future computational chemistry developments can be extrapolated from the chapters of this AIP volume; further, in Sections 13 and 15 present an overall analysis on computational chemistry, obtained from the Global Simulation approach, by considering the evolution of scientific knowledge confronted with the opportunities offered by modern computers.