A generalized elongation method for three-dimensional systems has been proposed based on the achievement of the elongation method for one-dimensional systems. The main idea of the generalized elongation has been reported and its application to various complex systems is presented.
International Conference of Computational Methods in Sciences and Engineering 2009: (ICCMSE 2009)
- Pub Date:
- December 2012
- molecular clusters;
- Clusters: electronic properties equilibrium geometries coupled-cluster theory;
- Macromolecules and polymer molecules;
- Reactivity of clusters