Methods and programs

During the last few decades, general computer programs, based on the Dirac equation, for extensive four-component electronic structure calculations for atoms have been developed by several groups. These programs are being improved and extended continually, incorporating the explicit treatment of the Breit interaction as well as an ever more sophisticated consideration of interelectron correlation and even of QED effects. 

The relativistic many-body approach has also been developed and advanced by the GOteborg group (Lindgren 1987,1989 Lindgren and Morrison 1986 Lindioth 1988 MSrtensson-Pendrill et al. 1995), whose work concentrated mainly on QED effects which are reviewed in Chapter 1 of this book. 

Of these programs only Grasp and to some extent the Darc package have achieved a wide distribution, such that they are being used by a larger number of research groups. 

The other programs are generally used only by the members of those research groups where these programs have been or are being developed. 

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Pioneering academic institutions have contributed very much to the development of methods and programs on design and scheduling. It. seems to be worthwhile to mention the... 

Bricogne, G. (1976). Methods and programs for direct-space exploitation of geometric redundancies. Acta Crys-tallogr. A 32,832-847. 

Why do we claim that our text is advanced We believe that the methods and programs presented here can handle a number of realistic problems with the power and sophistication needed by professionals and with simple, step - by -step introductions for students and beginners. In spite of their broad range of applicability, the subroutines are simple enough to be completely understood and controlled, thereby giving more confidence in results than software packages with unknown source code. 

Computational chemistry has today reached a status where available methods and program systems are also used by scientists who are not specialists in the field. We also see increasing interest from the chemical and pharmaceutical industry to apply modem quantum chemical methods in their research. As a result there is a growing need to acquire the background knowledge necessary for a skilful use of these methods. This summer sdu>ol will attempt to assist in distributing such knowledge. 

Armour, E.A.G. and Humberston, J.W. (1991). Methods and programs in collisions of positrons with atoms and molecules. Phys. Rep. 204 165-251. 

Wang LH, Jacques SL, Zheng LQ. MCML—Monte Carlo modeling of light transport in multilayered tissues. Computer Methods and Programs in Biomedicine 1995,47,131-146. 

The Renaissance of VB theory is marked by a surge in the following two-fold activity (1) creation of general qualitative models based on VB theory and (2) development of new methods and program packages that enable applications to moderate-sized molecules. Below we briefly mention some of these developments without pretence of creating exhaustive lists. We apologize for any omissions. 

Another features in this book is the description of the main methods and programs available today for ab initio VB calculations, and how actually one may plan and run VB calculations. In this sense, the book provides a snapshot of the current VB capabilities in 2007. Regrettably, much important work had to be left out. The readers interested in technical and theoretical development aspects of VB theory may wish to consult two other monographs (4,5). 

S. M. Morrill, R.G. Lane, LI. Rosen, Constrained simulated annealing for optimized radiation therapy treatment planning. Computer Methods and Programs in Biomedicine, 33 (1990) 135. 

Ott, Martin A., Noordik, Jan H. 1992. "Computer Tools for Reaction Retrieval and Synthesis Planning in Organic Chemistry A Brief Review of Their History, Methods, and Programs." Recueil des travaux chimiques des Pays-Bas, lll(June) 239-246. 

C. Dobbing. 2001. Paperless practice Electronic medical records at island health. Computer Methods and Programs in Biomedicine 64 197-199. 

Duffull, S.B., Retout, S., and Mentre, F. The use of simulated annealing for finding optimal population designs. Computer Methods and Programs in Biomedicine 2002 69 25-35. 

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