Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules
✍ Scribed by Ivan Rossi; Donald G Truhlar
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 480 KB
- Volume
- 234
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
We test the scaling-all-correlation (SAC) method with M¢ller-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.