BASIS-SET CONVERGENCE OF ATOMIC AXIAL TENSORS OBTAINED FROM SELF-CONSISTENT-FIELD CALCULATIONS USING LONDON ATOMIC ORBITALS

Hartree-Fock calculations of atomic axial tensors (AATs) and atomic po lar tensors (APTs) are presented for HF, H2O, NH3, CH4, cyclopropane, carbodiimide, allene, and oxirane. London atomic orbitals are used for the axial tensors. The basis set convergence of the London AATs is fo und to be considerably faster than for the distributed origins (DO) ap proach. Indeed, the convergence of the London axial tensors is compara ble to that of the polar tensors, indicating that the differential int ensities of vibrational circular dichroism can be calculated as accura tely as the total intensities of infrared spectroscopy. Dipole and rot ational strengths are reported for NHDT,trans-cyclopropane-1,2-d(2), c arbodiimide, allene-1,3-d(2), and trans-oxirane-2,3-d(2).