On the Computation of Excited States with MCSCF Methods

On the Computation of Excited States with MCSCF Methods Mathieu LEWIN CNRS & University of Cergy-Pontoise collaboration with E. Cances & H. Galicher (CERMICS, ENPC) MATHEMATICAL METHODS FOR AB INITIO QUANTUM CHEMISTRY / NICE, NOV. 18-19TH, 2005

• optimization procedure


• computing electronic


• lines through


• gamess software


• mathematical methods


• spectral tube


• main goal


• initio quantum


• density functional


• chemistry - nov