Novetats Millennium 2009

Conferència emmarcada dins el 2on Workshop Biblioteca UdG: La Universitat de Girona davant els reptes del nou Espai Europeu d'Educació Superior, on s'exposen les últimes novetats del programa Millennium referent a les estadístiques, Url checker, materials booking, scheduler

Canvi de sistema del catàleg de la Biblioteca de la UdG: introducció a Millennium

Es parla del que va suposar canviar de sistema de gestió de biblioteques, de VTLS a Millennium. Es fa un resum de les actuacions precanvi, del calendari d'implementació i formació, les dates clau. I, per últim, es donen alguns exemples de catàlegs: University of California i la Universidad Complutense

Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry

A new practical method to generate a subspace of active coordinates for quantum dynamics calculations is presented. These reduced coordinates are obtained as the normal modes of an analytical quadratic representation of the energy difference between excited and ground states within the complete active space self-consistent field method. At the Franck-Condon point, the largest negative eigenvalues of this Hessian correspond to the photoactive modes: those that reduce the energy difference and lead to the conical intersection; eigenvalues close to 0 correspond to bath modes, while modes with large positive eigenvalues are photoinactive vibrations, which increase the energy difference. The efficacy of quantum dynamics run in the subspace of the photoactive modes is illustrated with the photochemistry of benzene, where theoretical simulations are designed to assist optimal control experiments