Search for dissertations about: "Per-Åke Malmqvist"

Found 1 swedish dissertation containing the words Per-Åke Malmqvist.

  2. 1. Extending the Reach of Accurate Wavefunction Methods

    Author : Mickaël G. Delcey; Roland Lindh; Per-Åke Malmqvist; Martin Schütz; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Density fitting; CASSCF; Analytical gradients; Photochemistry; X-ray spectroscopy; Kemi med inriktning mot kvantkemi; Chemistry with specialization in Quantum Chemistry;

    Abstract : Multiconfigurational quantum chemistry methods, and especially the multiconfigurational self-consistent field (MCSCF) and multireference perturbation theory (MRPT2), are powerful tools, particularly suited to the accurate modeling of photochemical processes and transition metal catalysis. However, they are limited by their high computational cost compared to other methods, especially density functional theory. READ MORE