Extrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry

TitleExtrapolating Potential Energy Surfaces by Scaling Electron Correlation at a Single Geometry
Publication TypeJournal Article
Year of Publication2006
AuthorsVarandas, AJC, Piecuch, P
JournalChemical Physics Letters
Volume430
Issue4-6
Pagination448-453
Date Published10/30/2006
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.