Titlebook: Reaction and Molecular Dynamics; Proceedings of the E Antonio Laganà,Antonio Riganelli Conference proceedings 2000 Springer-Verlag Berlin H

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Multivalued Potential Energy Surfaces for Dynamics Studieselling of potential energy surfaces for dynamics studies with emphasis on the double many-body expansion method for multivalued global functions. A simple scheme to give spectroscopic accuracy to such functions is also highlighted. The focus is on methodological aspects although the case of H. is ex

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CAS-SCF and MM-VB Dynamics: Applications to Organic Photochemistrystate processes one must deal with the non-adiabatic event where the trajectory passes from the excited state to the ground state. For this we have implemented (in CAS-SCF and in our MM-VB method) a surface hop type algorithm as well as a method where the trajectory propagates on a mixed state. Inve

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Parallel Paradigms for Scientific Computingultidisciplinary applications, performance portability, rapid prototyping and software reuse, integration and interoperability of standard tools. The various issues will be demonstrated with reference to the PQE2000 project and its programming environment . (Skeleton-based Integrated Environment). T

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The exact Computation of Reactive Cross Sections for Atom-Diatom Systems. The Hyperspherical Propagad and discussed, focusing on the time-independent hyperspherical-propagative approach. The general trends of the formalism, that allows a complete scattering calculation for a reactive process, is presented first. Then, the discussion is divided into four additional parts. The first one briefly disc