Title of article
Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules
Author/Authors
Rossi، نويسنده , , Ivan and Truhlar، نويسنده , , Donald G، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1995
Pages
7
From page
64
To page
70
Abstract
We test the scaling-all-correlation (SAC) method with Mّller-Plesset second-order perturbation theory (MP2-SAC), the coupled-cluster approximation with double substitutions (CCD-SAC), and quadratic configuration interaction with singles and doubles (QCISD-SAC) with various choices of basis set. The CCD-SAC and QCISD-SAC methods lead to good accuracy with an average scaling factor and are recommended when affordable, and for practical work it is useful to note that the MP2-SAC method with a parabolic fit to the scaling factor outperforms the more expensive CCD-SAC and QCISD-SAC methods with the same basis and averaged scaling factors.
Journal title
Chemical Physics Letters
Serial Year
1995
Journal title
Chemical Physics Letters
Record number
1772795
Link To Document