Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory.
نویسندگان
چکیده
We present a reduced-space algorithm for solving the complex (damped) linear response equations required to compute the complex linear response function for the hierarchy of methods: coupled cluster singles, coupled cluster singles and iterative approximate doubles, and coupled cluster singles and doubles. The solver is the keystone element for the development of damped coupled cluster response methods for linear and nonlinear effects in resonant frequency regions.
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عنوان ژورنال:
- The Journal of chemical physics
دوره 139 21 شماره
صفحات -
تاریخ انتشار 2013