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
Pages
6
From page
448
To page
453
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
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1920541
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