Duijneveldt basis

Many basis sets are just identihed by the author s surname and the number of primitive functions. Some examples of this are the Huzinaga, Dunning, and Duijneveldt basis sets. For example, D95 and D95V are basis sets created by Dunning with nine s primitives and hve p primitives. The V implies one particular contraction scheme for the valence orbitals. Another example would be a basis set listed as Duijneveldt 13s8p . 

Calculated with the MCSCF-ACPF method using the van Duijneveldt basis. 

In addition, it is possible that differences in the BSR may arise due to choice of the s-basis from which the higher angular momentum basis functions are constructed. However, on comparison of the Bethe sum rule for basis C, with the sum rule generated by the same method described above, from another energy optimized, frequently used basis (that of van Duijneveldt [16]), we find only small differences in the BSR, and only at large q values. 

F. B. van Duijneveldt, Gaussian basis sets for the atoms H - Ne for use in molecular calculations, Technical Report Report RJ 945, IBM Research Laboratory San Jose, 1971. 

Sets of orbital exponents r (/, k) have been proposed mainly by Huzinaga [3], van Duijneveldt [4], Pople et al. [5]. A systematic construction of basis sets of arbitrary dimension is possible in terms of the even tempered concept of Ruedenberg et al. [6,7 ], or of some more sophisticated generalizations [8,9,10]. For a recent comprehensive review on basis sets see Feller and Davidson [11]. 

Sources. Results taken from Ref. 69 the near-HF SCF Slater bases are from Ref. 70. The 6-31IG basis is that of Ref. 16. The contracted ANO (atomic natural orbital) bases [72] are indicated in [69], as well as the (13r 2d If) basis constructed with the help of van Duijneveldt s (13i 8p) basis [18] augmented with d and / functions taken from Ref. 17. 

Dunning-type contractions are characterized by considerable flexibility in the valence part of the primitive space. Typically, the outermost primitive functions are not contracted at all, contraction being reserved for the inner parts of the valence orbitals and the core orbitals. The commonest contracted set of this type is probably the [4s 2p] contraction of the (9s 5p) set. Unfortunately, there are at least two such double zeta contraction schemes in use, as well as an erroneous one. Some care may be required to reproduce results asserted to be obtained with a Huzinaga-Dunning [4s 2p] basis . Because of the relatively flexible contraction scheme these basis sets usually perform well, especially when large primitive sets such as van Duijneveldt s (13s 8p) sets are used. However, it should be noted that such primitive sets are difficult to contract this way without significant loss of accuracy at the atomic SCF level, unless very large contracted sets are used. 

F. B. Duijneveldt, Gaussian Basis Sets for Atoms H-Ne for use in Molecular Calculations, IBM Research Laboratory, San Jose, California, 1971. 

Gutowski M, Van Lenthe JH, Verbeek J, Van Duijneveldt FB, Chalasinski G (1986) The basis set superposition error in correlated electronic structure calculations. Chem Phys Lett 124 370-375... 

Gutowski M, Van Duijneveldt FB, Chalasinski G, Piela L (1986) Does the boys and bernardi function counterpoise method actually overcorrect the basis set superposition error Chem Phys Lett 129 325-328... 

Table 14 Anisotropic hyperfine coupling constants (in MHz) of H2GN (X2B2). The values of the present work were obtained with the van Duijneveldt AO basis in combination with the MRD-CI/BK method.

As already found for the hydrides, no significant difference exists between the results obtained with the van Duijneveldt AO-basis set and the IGLO-III basis. Similar to the hydrides, the isotropic hfcc s of the hydrogen centers depend only slightly on the various functionals ( 3%). The calculated values are of similar quality as those obtained in the MRD-CI/Bk calculation. 

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