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Table-CI with macroconfiguration approach for describing electronic states of molecules in intense radiation fields



Modifications to the recently introduced table-driven multireference configuration interaction (CI) approach that uses macroconfigurations necessary for the efficient construction of electronic Floquet states are described. Adiabatic electronic Floquet states have recently shown promise as simplifying the description of the electronic structure of molecules in intense radiation fields. The algorithm for the table-driven multireference CI approach that uses macroconfigurations for the calculation of electronic energies needs two principal modifications to extend use to the calculation of Floquet states. First, it must be possible to calculate electronic states of several irreducible representations of the molecular point group simultaneously. Second, matrix elements of the electronic dipole operator are required. It is demonstrated that the modifications that enable these capabilities are possible and in fact do not lessen the high computational efficiency of the energy algorithm. The modifications are described in sufficient detail, with appropriate formulas, to facilitate implementation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005