Jens Oddershede

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Relativistic four-component random phase approximation ͑RPA͒ calculations of indirect nuclear spin–spin coupling constants in MH 4 (MϭC, Si, Ge, Sn, Pb) and Pb͑CH 3 ͒ 3 H are presented. The need for tight s-functions also in relativistic four-component calculations is verified and explained, and the effect of omission of ͑SS–LL͒ and ͑SS–SS͒ two-electron(More)
We present the first results from quantum-chemical calculation of a vibrational g-factor; the calculations were performed at the level of full configuration interaction using a basis set of aug-cc-pVQZ quality. The theoretical results are consistent with experimental results from analysis of pure rotational and vibration-rotational spectra of dihydrogen in(More)
The linear and quadratic response functions have been derived for an exact state, based on an exponential parametrization of the time evolution consisting of products of exponentials for orbital rotations and for higher-order excitations. Truncating the linear response function such that the response function itself and its pole structure is correct to(More)
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