Title of article :
A feasible transcorrelated method for treating electronic cusps using a frozen Gaussian geminal
Author/Authors :
Ten-no، نويسنده , , Seiichiro، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2000
Pages :
6
From page :
169
To page :
174
Abstract :
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.
Journal title :
Chemical Physics Letters
Serial Year :
2000
Journal title :
Chemical Physics Letters
Record number :
1773703
Link To Document :
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