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physics.chem-ph2026
Variational free complement method with Gaussian-expanded complement functions: convergence with fixed Gaussian expansion length
Cong Wang
For the free complement theory with Gaussian-expanded complement functions, the energy convergence of is discussed,…
physics.chem-ph2018
A simple permutation group approach to spin-free higher-order coupled-cluster methods
Cong Wang, Gerald Knizia
We present a general-order spin-free formulation of the single-reference closed-shell coupled-cluster method. We show that the working equations of a fully biorthogonal contravaria…