Local spin density approximation basis sets

Density Functional theory [4] (DFT) has been widely recognized as a powerful alternative computational method to traditional ab initio schemes, particularly in studies of transition metal complexes where large size of basis set and an explicit treatment of electron correlation are required. The local spin density approximation [5] (LDA) is the most frequently applied approach within the families of approximate DFT schemes. It has been used extensively in studies on solids and molecules. Most properties obtained by the LDA scheme are in better agreement with experiments [4a] than data estimated by ab initio calculations at the Hartree-Fock level. However, bond energies are usually overestimated by LDA. Thus, gradient or nonlocal corrections [6] have been introduced to rectify the shortcomings in the LDA. The non-... 

The LDA or its spin-polarized generalization, the local spin density (LSD) approximation provides a means of folding exchange and correlation effects, calculated on the basis of the local behavior of a uniform electron gas, into a set of self-consistent Hartree-like equations which contain only local operators for the potential. This procedure is represented schematically in Fig. 1. 

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