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)

PDF Abstract
No code implementations yet. Submit your code now

Categories


  • CHEMICAL PHYSICS