A new form of transcorrelated Hamiltonian inspired by range-separated DFT

The present work introduces a new form of explicitly correlated factor in the context transcorrelated methods. correlation is obtained from r12 ? 0 mathematical analysis Hamiltonian, and its analytical such that leading order 1/r12 scalar part effective two-electron potential reproduces long-range interaction range-separated density functional theory. resulting exactly imposes cusp tuned by unique parameter ?, which controls both depth coulomb hole typical range r12. Hamiltonian with has straightforward expression depending on same physical contents continuously change varying ?: One can non-divergent repulsive at large ? to purely attractive one small ?. We investigate convergence ground state eigenvalues right eigenvectors as function basis set series systems. found toward complete much faster for quite wide values also propose specific value essentially results frozen Gaussian geminal introduced Ten-no [Chem. Phys. Lett. 330, 169 (2000)].