Quasi-variational coupled cluster theory.
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(T(†))Ĥe(T)>(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.
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, United Kingdom.
James B
JB
Robinson
Peter J
PJ
Knowles