Calculation of the electronic spectra of molecules in solution and on surfaces

An approach is presented to calculate the electronic spectra of molecules in solution or adsorbed on surfaces. Through limiting electronic excitations to include only those between orbitals localized on the solute or adsorbant, large computational savings are achieved with minimal additional error. This approach has been implemented within time-dependent density functional theory and single excitation configuration interaction. Calculations of the electronic spectrum of formamide in water and carbon monoxide on the Ni(1 1 1) surface illustrate the method. (C) 2004 Elsevier B.V. All rights reserved.