Dunning

Convers, A. and M. Valais (1992), World refining trends and prospects. Publications of Indian Institute of Petroleum, Dehra Dun. 

Bain A D and Duns G J 1996 A unified approach to dynamic NMR based on a physical interpretation of the transition probability Can. J. Chem. 74 819-24... 

Bain A D and Duns G J 1994 Simultaneous determination of spin-lattioe (T1) and spin-spin (T2) relaxation times in NMR a robust and faoile method for measuring T2. Optimization and data analysis of the offset-saturation experiment J. Magn. Reson. A 109 56-64... 

Dunning T FI Jr 1970 Gaussian basis funotions for use in moleoular oaloulations I. Contraotion of (9s 5p) atomio basis sets for the first-row atoms J. Chem. Phys. 53 2823-33... 

Dunning T FI Jr and Flay P J 1977 Gaussian basis sets for moleoular oaloulations Methods of Electronic Structure Theory vo 3, ed FI F III Sohaefer (New York Plenum) pp 1-27... 

Floizwarth N A W, Matthews G E, Dunning R B, Tackett A R and Zeng Y 1997 Comparison of the pro]ector augmented-wave, pseudopotentlal and linearized augmented-plane-wave formalisms for density-functional calculations of solids Phys. Rev. B 55 2005... 

Table 1.4 Erpotients and contiaction coefficients for the three s-type and the two p-type Gaussian functions in the t >is s t of Dunning far nitrogen Dunning 1970],...

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 . 

An older, but still used, notation specihes how many contractions are present. For example, the acronym TZV stands for triple-zeta valence, meaning that there are three valence contractions, such as in a 6—311G basis. The acronyms SZ and DZ stand for single zeta and double zeta, respectively. A P in this notation indicates the use of polarization functions. Since this notation has been used for describing a number of basis sets, the name of the set creator is usually included in the basis set name (i.e., Ahlrichs VDZ). If the author s name is not included, either the Dunning-Hay set is implied or the set that came with the software package being used is implied. 

Dunning-Hay SV Available for H(4.v) through Ne(9.v5/>). SVP adds one polarization function. If this notation is used without an author s name, this is the set that is usually implied. 

GAMESS VTZ Available for H(5.v) through Ar(12.v9/i). PVTZ adds one polarization function. This is a combination of the Dunning and McClean/ Chandler sets. 

E. Kracka, T. H. Dunning, Jr., Advances in Molecular Electronic Structure Theory Calculation and Characterization of Molecular Potential Energy Surfaces T. H. Dunning, Jr. Ed., 129, JAI, Greenwich (1990). 

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