Extrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry
|Extrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry
|Year of Publication
|Varandas, AJC, Piecuch, P
|Chemical Physics Letters
It is shown that the molecular potential energy surface corresponding to a high level of ab initio theory can be accurately predicted by performing calculations with smaller basis sets and then scaling the electron correlation at a single point calculated with the larger target basis set.