Complete basis set models

The 6-3 IGt basis set is defined as part of the Complete Basis Set model chemistry (described in detail in Chapter 7). This basis set attempts to remedy some deficiencies in the standard 6-31 G(d) basis set. 

J. W. Ochterski, Complete Basis Set Model Chemistries, Ph. D. Thesis, (Wesleyan Univ., Middletown, CT, 1993), 2.8. 

Complete Basis Set Models for Chemical Reactivity from the Helium Atom to Enzyme Kinetics... 

A Complete Basis Set Model Chemistry. IV. An Improved Atomic Pair Natural Orbital Method. 

G. A. Petersson, T. G. Tensfeldt, and J. A. Montgomery Jr.,/. Chem. Phys., 94,6091 (1991). A Complete Basis Set Model Chemistry. III. The Complete Basis Set-Quadratic Configuration Interaction Family of Methods. 

Montgomery, J.A., Ochterski, J.W., Petersson, G.A. A complete basis-set model chemistry. 4. An improved atomic pair natural orbital method. J. Chem. Phys. 1994,101(7), 5900-09. 

Petersson, G. A. Al-Laham M. A. (1991a). A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms, J. Chem. Phys., 94, pp. 6081-6090. 

A detailed explanation of these methods is beyond the scope of this cluq)ter and can be found elsewhere in the literature [210,215-217]. Among the general theoretical models that can be applied for a wide range of molecules, the so-called Gaussian-n theories, the complete basis set models (CBS) and DFT methods have been the most succesful. 

Montgomery JA, Frisch Ml, Ochterski JW, PeteTssmi GA (2000) A complete basis set model chemistry. Vn. Use of the minimum population localization method. J Chem Phys 112 6532... 

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