Abstract
We have discovered a weakness in the construction of the 6-311G basis set. The second set of three contracted s-functions is, in fact, not a valence orbital but is instead a 1s function. Thus in the s space this basis set is better represented as 63-11. Coupled with an earlier observation that additional diffuse p functions are required to yield results comparable to those of the Huzinaga–Dunning (10s6p/5s3p) triple-zeta basis set in certain cases, this suggests that greater caution should be exercised in the use of the 6-311G basis set.
Keywords
Valence (chemistry)Basis setBasis (linear algebra)Set (abstract data type)WeaknessMathematicsPhysicsComputer scienceQuantum mechanicsGeometryMoleculeMedicineSurgery
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Publication Info
- Year
- 1989
- Type
- article
- Volume
- 91
- Issue
- 11
- Pages
- 7305-7306
- Citations
- 83
- Access
- Closed
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Cite This
Roger S. Grev,
Henry F. Schaefer
(1989).
6-311G is not of valence triple-zeta quality.
The Journal of Chemical Physics
, 91
(11)
, 7305-7306.
https://doi.org/10.1063/1.457301
Identifiers
- DOI
- 10.1063/1.457301