Title of article :
Extrapolating potential energy surfaces by scaling electron correlation at a single geometry
Author/Authors :
Varandas، نويسنده , , A.J.C. and Piecuch، نويسنده , , P.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 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.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters