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 |
Volume | 430 |
Issue | 4-6 |
Pagination | 448-453 |
Date Published | 10/30/2006 |
Abstract | 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. |