A new algorithm for the numerical evaluation of gradients in semiempirical methods is described. The method is approximately twice as fast as the schemes currently employed and produces gradients of comparable accuracy. This method has been tested by comparing the results obtained by the new method with those of the previous numerical scheme, and also with those calculated analytically. The results of using the new gradients in geometry optimizations are also presented.
|Number of pages||7|
|Journal||Journal of Computational Chemistry|
|Publication status||Published - 30 Apr 1999|
- Gradients computation
- Semiempirical methods