Recursive intermediate factorization and complete computational linearization of the coupled-cluster single,double, triple,and quadruple excitation equations

Summary The nonlinear CCSDTQ equations are written in a fully linearized form, via the introduction of computationally convenient intermediates. An efficient formulation of the coupled cluster method is proposed. Due to a recursive method for the calculation of intermediates, all computational steps involve the multiplication of an intermediate with aT vertex. This property makes it possible to express the CC equations exclusively in terms of matrix products which can be directly transformed into a highly vectorized program.This work has been supported by the U.S. Air Force Office of Scientific Research, Grant No. 90-0079