2 papers
physics.chem-ph2025
Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
Samuel R. Powell, Edward F. Valeev
An accurate description of electron correlation energies in molecules requires either basis set extrapolation or the use of explicitly-correlated wave functions that address the de…
physics.chem-ph2025
Slimmer Geminals For Accurate F12 Electronic Structure Models
Samuel R. Powell, Kshitijkumar A. Surjuse, Bimal Gaudel +1
The Slater-type F12 geminal lengthscales originally tuned for the second-order Møller-Plesset F12 method are too large for higher-order F12 methods formulated using the SP (diagon…