Analytic Gradients of Approximate Coupled Cluster Methods with Quadruple Excitations

20 May 2020 Matthews Devin A.

The analytic gradient theory for both iterative and non-iterative coupled-cluster approximations that include connected quadruple excitations is presented. These methods include, in particular, CCSDT(Q), which is an analog of the well-known CCSD(T) method which starts from the full CCSDT method rather than CCSD... (read more)

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