Novel physically adapted STO##-3G basis sets. Efficiency for prediction of second-order electric and magnetic properties of aromatic hydrocarbons

Efficient scheme for construction of physically justified STO##-3Gel and STO##-3Gmag basis sets has been proposed. It is based upon the analysis of analytical form of the first-order correction functions to unperturbed STO basis sets under the perturbation by electric or magnetic fields. The test calculations of polarizability, magnetic susceptibility and chemical shifts performed for a series of aromatic compounds within the developed basis set in the framework of Hartree-Fock and Density Functional Theory (DFT) approaches show good agreement of the predicted properties with experiments. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011