Navigation


.


        

Announcement

We are pleased to announce that conference "Electronic Structure Theory for Strongly Correlated Systems" will take place 30/05 -- 1/06 2012, at Palermo, Italy.

Multiconfigurational theory

Ab initio quantum chemistry has made so many advances in the last 40 years that it now allows the study of molecular systems containing any of the atoms in the periodic table, including heavy elements. A good description of molecular systems heavily depends on the ability of a method to correctly describe electron correlation and relativistic effects. Per-Åke Malmqvist's contribution has been vital in both respects. He is one of the major developers of multiconfigurational quantum chemical methods, in particular the Complete Active Space SCF method, CASSCF, followed by second order perturbation theory, the CASPT2 method. Per-Åke Malmqvist has also formulated the CAS State Interaction, CASSI, method, which allows us to compute matrix elements between CASSCF wave functions, and thus include relativistic effects in the quantum chemical treatment. These are only two examples among the enormous contribution of Per-Åke Malmqvist to the field. Thanks to his ideas and efforts we can study challenging problems like the properties and reactivity of molecules in their excited states.

Sponsors

  • MOLCAS
  • The Swedish Research council
  • University of Palermo
  • Nobel committee