J. Phys. Chem. 1994,98, 5855-5861
5855
Dipole Moments, Polarizabilities, and Infrared Intensities Calculated with Electric Field Dependent Functions Cynthia L. Darling and H. Bernhard Schlegel' Department of Chemistry, Wayne State University, Detroit, Michigan 48202 Received: February 9, 1994"
Electrical properties of molecules are difficult to compute accurately, and traditional calculations typically require large basis sets with multiple sets of diffuse and polarization functions. Ditchfield, Sadlej, and Almlijf have shown that much smaller basis sets can be used if electric dependence is incorporated into the basis set. W e have combined the features of these methods and allowed the center of each Gaussian, A, to depend on the field, e, according to A(€) = A(0) - a%, where a is the Gaussian exponent, n is a fixed integer, and A is a parameter chosen to maximize the polarizability in a series of reference molecules. The field dependence is used in both the exponential and the preexponential factors in the Gaussian basis functions. Electric field dependent HF/6-3 1+G** calculations of dipole moments, polarizabilities, and infrared intensities are approximately the same quali
