We extend our previous work on the construction of new approximations of the variational coupled cluster method. By combining several linked pair functional transformations in such a way as to give appropriately balanced infinite-order contributions, in order to approximate 〈e T̂ † Ĥe T̂ 〉 L well at all orders, we formulate a new quantum chemical method, which we name quasi-variational coupled cluster. We demonstrate this method to be particularly robust in the regime of strong static electron correlation, improving significantly on our earlier approximate variational coupled cluster approach.
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Quasi-variational coupled cluster theory
Robinson, James B.; Knowles, Peter J.
Follow The Journal of Chemical Physics
, Volume 136 (5)
American Institute of Physics – Feb 7, 2012
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