Multireference coupled‐cluster method using a single‐reference formalism
نویسندگان
چکیده
منابع مشابه
Formalism and Method
We argue that the impact of formalisms would much beneet from adopting the habit of systematically and carefully relating formalisms to methods and to the engineering context, at various levels of granularity. Consequently we oppose the attitude of connating formalism and method, with the inevitable consequence of emphasizing the formalism or even just neglecting the methodological aspects. To ...
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To Multireference or not to Multireference: That is the Question?
I present a personal viewpoint on multi-reference coupled-cluster theory, its pros and cons. I also suggest some criteria that should be satisfied by multi-reference CC, not the least of which is to develop a tool that will be (almost!) as easy to apply as today’s powerful array of single reference coupled-cluster methods. Some approaches like the equation of motion CC method offers a multi-ref...
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Multireference alignment (MRA) is the problem of estimating a signal from many noisy and cyclically shifted copies of itself. In this paper, we consider an extension called heterogeneous MRA, where K signals must be estimated, and each observation comes from one of those signals, unknown to us. This is a simplified model for the heterogeneity problem notably arising in cryo-electron microscopy....
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A new multireference perturbation series is derived based on the Rayleigh-Schrödinger perturbation theory. It is orbitally invariant. Its computational cost is comparable to the single reference Møller-Plesset perturbation theory. It is demonstrated numerically that the present multireference second- and third-order energies are size extensive by two types of supermolecules composed of H2 and B...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1991
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.460031