Huzinaga

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 . 

Huzinaga Available for K(14.v9/>) through Cd(17.vl l/ 8d). Balch, Baus-chlicker, and Nein have published additional functions to augment the Y through Ag functions in this sets. 

Gaussian basis sets for molecular calculations S. Huzinaga, Ed., Elsevier, Amsterdam (1984). 

M. Klobukowski, S. Huzinaga, Y. Sakai, Computational Chemutr.y Review., of Cur,vent Trend. Volume 3 49, J. Leszczynski, Ed., World Scientific, Singapore (1999). 

J. Andzelm, M. Kobukowski, E. Radzio-Andzelm, Y. Sakai, H. Tatewaki, Gau.s.sian Ba.sis Sets for Molecular Calculations S. Huzinaga, Ed., Elsevier, Amsterdam (1984). 

The double zeta basis sets, such as the Dunning-Huzinaga basis set (D95), form all molecular orbitals from linear combinations of two sizes of functions for each atomic orbital. Similarly, triple split valence basis sets, like 6-3IIG, use three sizes of contracted functions for each orbital-type. 

Table 9.7 Dunning s [5s3p] contraction scheme for Huzinaga s (10s6p)...

McLean and Chandler developed a similar set of contracted basis sets from Huzinaga s primitive optimized set for second row elements. A DZ type basis is derived by contracting (12s8p) —> [5s3p], and a TZ type is derived by contracting (13s9p) —> [6s4p]. The latter contraction is 6,3,1,1,1,1 for tlie s-functions and 4,2,1,1,1 for the p-functions, and is often used in connection with the Pople 6-3IG when second row elements are present. 

The Dunning-Huzinaga type basis sets do not have the restriction of the Pople style basis sets of equal exponents for the s- and p-functions, and they are tlierefore somewhat more flexible, but computationally also more expensive. The major determining factor. 

In the unrestricted treatment, the eigenvalue problem formulated by Pople and Nesbet (25) resembles closely that of closed-shell treatments.-On the other hand, the variation method in restricted open-shell treatments leads to two systems of SCF equations which have to be connected in one eigenvalue problem (26). This task is not a simple one the solution was done in different ways by Longuet-Higgins and Pople (27), Lefebvre (28), Roothaan (29), McWeeny (30), Huzinaga (31,32), Birss and Fraga (33), and Dewar with co-workers (34). 

S.Huzinaga. Gaussian basis sets For molecular calculations. Physical Sciences data 16, Elsevier, 1984. 

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]. 

Distances in A, angles in degrees, Energy in Hartrees and cm. Calculations obtained with Huzinaga-Dunning pol. basis. [19]. 

The starting point is our previously performed calculations [3] using the Huzinaga basis set [20] (9s) for Be and (4s) for H, triple-zeta contracted, supplemented by the three 2p orbitals proposed for Be by Ahlrichs and Taylor [21] with exponents equal to 1.2, 0.3 and 0.05 respectively. This initial basis set, noted I, includes one s-type bond-function the exponent of which is equal to 0.5647. Several sets of diffuse orbitals have then been added to this basis I. Their corresponding exponents were determined by downward extrapolation from the valence basis set, using the Raffenetti [22] and Ahlrichs [21] procedure. Three supplementary basis sets noted II, III and IV containing respectively one, two and three... 

Huzinaga, S. (1995) 1994 Polanyi Award lecture Concept of active electrons in chemistry. Canadian Journal of Chemistry, 73, 619-628. 

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