Software appendix

This is the program UDRIVE which provides access to CLOGP and CMR calculation algorithms, as well as the database routine THOR running on DEC VAX computers. See Software appendix for more details. 

This account of the LHASA and CAMEO programs has been necessarily very limited readers interested in further details should contact the suppliers of the software as listed in the Software appendix. Another approach to the problem of synthesis planning is to provide literature references to model reactions, thus allowing the chemist user to make his or her own assessment of feasibility, using his or her own expert system A number of reaction database systems are in common use (e.g., REACCS,... 

SYNLIB, see Software appendix) and a combination of synthesis-planning software with literature reaction retrieval software is a powerful tool for synthetic chemistry. 

Two programs which give a graphical presentation of the results of their search for biophores are CATALYST and APEX (see Software appendix). The APEX program will operate on both two- and three-dimensional chemical structures and in addition to using structural information will... 

The MOLCAS program of Professor Bjorn Roos webpage teobor garm.teokem.lu.se A nice compendium of various softwares Is given In the appendix of reviews In ... 

Our Simpson s rule program is written in QBASIC (Appendix A). Today s computer world is full of complicated and expensive software, some of which we shall use in later chapters. Unfortunately, it is not hard to find software that is overpriced and overwritten (which we shall not use). Although it is not appropriate to recommend software in a book of this kind, the simple software used here has been used for several years in both a teaching and a research setting. It works. 

Before posing the problem for this computer project, we shall introduce another vei y useful piece of microcomputer software by repeating the integration of Eq. (l-36a) with Mathcad (Appendix A). Like other software of this kind, there is a short learning process before mathcad can be used with ease. Once one has entered the equation of interest, mathcad solves it with a click on the = sign. In the present example, the constants of (Eq. l-36a) are entered followed by the desired integral... 

This appendix is a brief and incomplete introduction to software useful computational chemistry for the PC. The order below is approximately the order in which the programs are used in the text. 

There are numerous articles and references on computational research studies. If none exist for the task at hand, the researcher may have to guess which method to use based on its assumptions. It is then prudent to perform a short study to verify the method s accuracy before applying it to an unknown. When an expert predicts an error or best method without the benefit of prior related research, he or she should have a fair amount of knowledge about available options A savvy researcher must know the merits and drawbacks of various methods and software packages in order to make an informed choice. The bibliography at the end of this chapter lists sources for reviewing accuracy data. Appendix A of this book provides short reviews of many software packages. 

This appendix is not intended to provide a comprehensive listing of computational chemistry software packages. Some of the software packages listed here are included because they are very widely used. Others are included because they pertained to topics discussed in this book. A few relevant pieces of software were omitted because we were not able to obtain an evaluation copy prior to publication. 

Some of these software packages also have semiempirical or molecular mechanics functionality. However, the primary strength of each is ah initio calculation. There are also ah initio programs bundled with the Unichem, Spartan, and Hyperchem products discussed previously in this appendix. 

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