In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In asense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.

The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied to chemical problems. This NATO Advanced Research Workshop focused on analyzing the re lative merits of various strategies for deriving the requisite analyti cal expressions, for computing necessary integral derivatives and wave function parameter derivatives, and for efficiently coding these expres sions on conventional scalar machines and vector-oriented computers. The participant list contained many scientists who have been instrumen tal in bringing this field to fruition as well as eminent scientists who have broad knowledge and experience in quantum chemistry in general.

Computer Science and Scientific Computing contains the proceedings of the Third ICASE Conference on Scientific Computing held in Williamsburg, Virginia, on April l and 2, 1976, under the auspices of the Institute for Computer Applications in Systems Engineering at the NASA Langley Research Center. The conference provided a forum for reviewing all the aspects of scientific computing and covered topics ranging from computer-aided design (CAD) and computer science technology to the design of large hydrodynamics codes. Case studies in reliable computing are also presented. Comprised of 13 chapters, this book begins with an introduction to the use of the hierarchical family concept in the development of scientific programming systems. The discussion then turns to the data structures of scientific computing and their representation and management; some important CAD capabilities required to support aerospace design in the areas of interactive support, information management, and computer hardware advances as well as some computer science developments which may contribute significantly to making such capabilities possible; and the use of symbolic computation systems for problem solving in scientific research. Subsequent chapters deal with computer applications in astrophysics; the possibility of computing turbulence and numerical wind tunnels; and the basis for a general-purpose program for finite element analysis. Software tools for computer graphics are also considered. This monograph will be of value to scientists, systems designers and engineers, and students in computer science who have an interest in the subject of scientific computing.

'Karplus's tales of a turbulent graduate school experience at Caltech will inspire readers to muster fortitude when everything seems to be spinning out of control. Karplus balances rigorous scientific discussions with refreshing chapters expounding his passion for photography and gastronomy.'Nature Chemistry, May 2020Nobel Laureate Martin Karplus was eight when his family fled Nazi-occupied Austria via Switzerland and France for the United States. He would later credit his life as a refugee as a decisive influence on his world view and approach to science.Spinach on the Ceiling is an autobiographical telling of Karplus' life story, and how it led him to win the Nobel Prize in Chemistry in 2013. The book captures pivotal moments in Martin's life — from his escape to Switzerland in 1938 shortly after Hitler's entrance into Austria; to memorable moments like when his parents gave him a microscope which opened his eyes to the wonders of science; to his education in New England and California; and his eventual scientific career which took him to England, Illinois, Columbia, Strasbourg, and Harvard. It relates how Martin's optimistic outlook and belief in his vision made it possible for him to overcome setbacks in his life, and turn a subject of study his colleagues considered a waste of time into a central part of chemistry and structural biology. It is his hope to inspire and aid young readers, in particular, to have a successful trajectory in their own lives. Although research and teaching have been his primary focus, he has traveled the world photographing people and places with a Leica IIIC and has had numerous exhibitions of the photographs. He has also enjoyed a lifelong interest in cooking and worked in some of the best restaurants in France and Spain.

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field