Gaussian-type orbitals, computational chemistry

Gaussian-type orbitals, the computational requirements grow, in the limit, with the fourth power in the number of basis functions on the SCF level and with even a higher power for methods including correlation. Both the conceptual and the computational aspects prevent the computational study of important problems such as the chemistry of transition metal surfaces, interfaces, bulk compounds, and large molecular systems. 

In this contribution we have reviewed the applicability, accuracy and computational efficiency of the local spin density functional approach to the chemistry of transition metal complexes and clusters using a linear combination of Gaussian-type orbital basis set for the calculation of electronic structures, ground state geometries and vibrational properties. 

Because of the latter computational difficulties, another choice of basis sets has been preferred, mainly by the ab initio quantum-chemistry community, and this basis set has actually given an important computer program its name. According to Boys [59], a Gaussian-type orbital (GTO) may also serve as a basis function, and the radial-dependent part scales as... 

Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals. See also D. Feller and E. R. Davidson, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, Vol. 1, pp. 1-43. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions. 

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