Gaussian basis functions for use in molecular calculations. III. Contraction of (10s6p) atomic basis sets for the first-row atoms

The Journal of Chemical Physics

Volumn 55, Issue 2, 1971, Pages 716-723

  Dunning Jr , Thom H ^a  

^a BATTELLE MEMORIAL INSTITUTE   (United States)

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Indexed keywords

EID: 35348906888     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1676139     Document Type: Article

References (17)

1. Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First-Row Atoms and Hydrogen
2. See also
3. the contraction splitting [formula omitted] indicates that for the m functions the first P primitives are contracted together, the next Q together, etc. Unless otherwise noted the functions are arranged in order of decreasing orbital exponents.
4. [formula omitted] is the coefficient of the primitive function n in the atomic m orbital.
5. Following the established convention, primitive sets will be denoted by parentheses while brackets indicate that the set has been contracted.
6. Even for the second-row atoms, where there are two parameters and three conditions to be satisfied (because of the 3s orbital), it has been found that obtaining x and y from Eq. (1) leads to quite satisfactory results, e.g., for the chlorine atom the resulting increase in the energy is only [formula omitted]
7. The primitive sets were obtained from Ref. 3.
8. Note, however, that the difference in the energy for water obtained with the [5s3p/2s] and [5s3p/3s] sets of Ref. 1 is nearly as large, 0.0012 a.u.
9. For example, with a [6s5p/3s] set derived from an (11s7p/5s) primitive set we obtain for the water molecule (all in atomic units): [formula omitted] [formula omitted] [formula omitted] [formula omitted] and [formula omitted]