期刊
CHEMICAL PHYSICS LETTERS
卷 330, 期 1-2, 页码 169-174出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(00)01066-6
关键词
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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. (C) 2000 Elsevier Science B.V. All rights reserved.
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