Mat-1.600 Laskennallisen tieteen ja tekniikan seminaari

10.11.2003 14.15 U356

Dage Sundholm, HY Kemian laitos
Calculation of Magnetically Induced Currents in Molecules

Abstract
An ab initio method for calculating magnetically induced current densities using gauge-including atomic orbitals (GIAO) is described. The method is formulated in the framework of analytical derivative theory, thus enabling implementation at the Hartree-Fock self-consistent-field (HF-SCF) as well as at electron-correlated levels. First-order induced current densities have been computed up to the coupled-cluster singles and doubles level (CCSD) augmented by a perturbative treatment of triple excitations (CCSD(T)) for carbon dioxide and benzene and up to the full coupled-cluster singles, doubles, and triples (CCSDT) level in the case of ozone. The applicability of the method to larger molecules is demonstrated by computing first-order current densities for hexabenzocoronene at the HF-SCF and density-functional theory (DFT) level.