Calculation of the Electronic Structures of Molecules

Detailed calculations of molecular electronic structures with emphasis on bonding, spin-density, catalytic activity, geometry, and spectroscopic properties. Targets for the investigations are small organic and inorganic molecules as well as transition metal complexes. Recent studies include (S3)-, (VO2SO4)-, (Cu(H2O)6)2+, and the interaction between ammonia and sulfur dioxide. In the last case, there is a special emphasis on the low lying triplet states. The calculations apply SCF, MCSCF, CI and perturbation methods using the program systems Gaussian-94 and MOLCAS-3 as well as locally developed programs.
The project is partly financed by a grant from The Danish Natural Sciences Research Council (SNF).