Collect. Czech. Chem. Commun. 1988, 53, 1995-2016

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties

Andrzej J. Sadlej

Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00 Lund, Sweden


The basis set polarization approach is applied to the generation of medium-size polarized GTO/CGTO basis sets for accurate calculations of molecular dipole moments and polarizabilities. The polarized basis sets determined in this paper for H and C through F are employed in SCF HF and MBPT calculations of dipole moments and polarizabilities of FH, H2O, NH3, and CH4. The excellent results obtained at both the SCF HF and MBPT(4) levels of approximation indicate that the present basis sets can be employed for the accurate high-level correlated studies of relatively large molecules The use of those basis sets in calculations of intermolecular interactions is also discussed.