✦ LIBER ✦
A basis set superposition error from inadequate representation of the 1s core orbital in second-row elements
✍ Scribed by M.D. Prterman; G.A. Gallup
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 301 KB
- Volume
- 131
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Within the HF molecule, basis set superposition error (BSSE) at the SCF level, due to improvement of the F 1s orbital by the orbital(s) on H, is examined using a frozen core technique. Both minimal and extended bases are used, and the effects of polarization functions are also tested. For atoms in the second row it is concluded that intramolecular BSSE due to basis set extension of core orbitak can be significant and can be controlled by freezing the Is orbitals.