Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane

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Atomic polar tensors, and atomic axial tensors, are calculated ab initio for HF, H{sub 2}O, NH{sub 3}, and CH{sub 4} at the SCF level of approximation. A variety of formalisms is used. Analytical derivative methods based on coupled Hartree-Fock perturbation theory are used. The results enable the relative accuracies of calculations using alternative formalisms, basis sets, and gauges to be assessed.