Sökning: "Per-Åke Malmqvist"
Hittade 1 avhandling innehållade orden Per-Åke Malmqvist.
1. Extending the Reach of Accurate Wavefunction Methods
Sammanfattning : 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. LÄS MER
Resultatsidor:
1