Inactive excitations in Mukherjee's state-specific multireference coupled cluster theory treated with internal contraction: development and applications

The Journal of Chemical Physics
Sanghamitra DasDebashis Mukherjee

Abstract

One generic difficulty of most state-specific many-body formalisms using the Jeziorski-Monkhorst ansatz: ψ = Σ(μ)exp(T(μ))|φ(μ)>c(μ) for the wave-operators is the large number of redundant cluster amplitudes. The number of cluster amplitudes up to a given rank is many more in number compared to the dimension of the Hilbert Space spanned by the virtual functions of up to the same rank of excitations. At the same time, all inactive excitations--though linearly independent--are far too numerous. It is well known from the success of the contracted multi-reference configuration interaction (MRCI(SD)) that, at least for the inactive double excitations, their model space dependence (μ-dependence) is weak. Considerable simplifications can thus be obtained by using a partially internally contracted description, which uses the physically appealing approximation of taking the inactive excitations T(i) to be independent of the model space labels (μ-independent). We propose and implement in this paper such a formalism with internal contractions for inactive excitations (ICI) within Mukherjee's state-specific multi-reference coupled cluster theory (SS-MRCC) framework (referred to from now on as the ICI-SS-MRCC). To the extent the μ-independe...Continue Reading

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Citations

Jun 7, 2012·The Journal of Chemical Physics·Matthias Hanauer, Andreas Köhn
Nov 18, 2015·Journal of Chemical Theory and Computation·Enhua XuShuhua Li

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Software Mentioned

ICID
US
GAMESS
ICISD
SS

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