화학공학소재연구정보센터
Journal of Chemical Physics, Vol.107, No.24, 10592-10598, 1997
Cauchy moments and dispersion coefficients using coupled cluster linear response theory
Expressions for the even Cauchy moments for nonvariational methods have been derived using the time-averaged quasienergy Lagrangian technique. The expressions obtained require the solution of linear equations but do not involve a sum over individual excited-state contributions. An implementation is reported for the coupled cluster models CCS, CC2, and CCSD and calculations have been performed for the Cauchy moments and the Verdet and Cotton-Mouton constants of the Ne atom and for the C-6 dispersion coefficient of the Ne-2 dimer. (C) 1997 American Institute of Physics.