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.