| Abstract: | ![]()
A rule-based method for evaluating the Sachs formula is introduced. For simple molecules, such as linear chains and monocycles, the Sachs formula can be evaluated by directly using the rules. For complex molecular systems, the Sachs formula can be evaluated by first breaking up the molecule into constituent pieces of sufficient simplicity so that data for them are available in the data base and then constructing the molecule from the known data by adding all pieces together, one at a time, via a series of binary rules. The method changes the way of evaluating the Sachs formula from a trial-and-error-type numerical search to a purely algebraic manipulation and thus tremendously reduces the computing times. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 19–36, 1997 |
