화학공학소재연구정보센터
Chemical Physics Letters, Vol.330, No.1-2, 169-174, 2000
A feasible transcorrelated method for treating electronic cusps using a frozen Gaussian geminal
We develop a feasible transcorrelated method for accelerating the convergence of reproducing the dynamic correlation effects with the size of one-electron basis. The effective Hamiltonian is parameterized in such a way that the Coulomb repulsion is compensated at short inter-electronic distances in terms of a frozen Gaussian geminal. The geminal is chosen to be independent of the position and orientation of pair-electrons. The extra part of the transcorrelated Hamiltonian is also short-ranged, size-consistent, and universal to the states of interest. We preliminarily applied the method to the single-reference many body perturbation theory with some pilot calculations.