Dipole moments of adiabatic excited states using the Fock space multireference coupled-cluster analytic response approach

TitleDipole moments of adiabatic excited states using the Fock space multireference coupled-cluster analytic response approach
Publication TypeJournal Article
Year of Publication2000
AuthorsDevarajan A, Pal S
Journal TitleJournal of Chemical Physics
Volume114
Issue8
Abstract

Theoretical evaluation of molecular properties of excited states is extremely necessary as the lifetime of the excited states is too low for experimental probing. High level of theoretical treatment is an attractive option for the study of such states. However, theoretical calculation of this is a challenging task and in this paper we have presented such calculation using the analytic Fock space multireference coupled cluster linear response approach in a one holeā€“one particle model space. The results for the dipole moments of the adiabatic excited states of the water molecule are presented in this paper. The Sadlej basis set optimized for the property evaluation is used for the calculation and we address the adiabatic singlet B1 and triplet B1 excited states. The results using both the finite-field and the analytic response approach are presented. Full effective Hamiltonian including the three body terms in a singles and doubles approximation has been used for the calculation.

URLhttp://jcp.aip.org/resource/1/jcpsa6/v114/i8/p3380_s1