Extrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry
|Title||Extrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry|
|Publication Type||Journal Article|
|Year of Publication||2006|
|Authors||Varandas, AJC, Piecuch, P|
|Journal||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.