Showing papers by "Poul Jo published in 1997"
TL;DR: In this paper, the first model for calculating gauge-independent independent magnetic properties of solvated molecules using London atomic orbitals was presented, where the solvent is represented as a dielectric medium.
Abstract: We present the first model for calculating gauge-origin independent magnetic properties of solvated molecules using London atomic orbitals. The solvent is represented as a dielectric medium. We use London atomic orbitals in order to ensure gauge-origin independence and fast basis-set convergence. We present results for the magnetizability and the nuclear shielding constants of the two molecules H2O and CH4.
60 citations
TL;DR: In this article, expressions for the even Cauchy moments for nonvariational methods have been derived using the time-averaged quasienergy Lagrangian technique for coupled cluster models CCS, CC2, and CCSD.
Abstract: Expressions for the even Cauchy moments for nonvariational methods have been derived using the time-averaged quasienergy Lagrangian technique. The expressions obtained require the solution of linear equations but do not involve a sum over individual excited-state contributions. An implementation is reported for the coupled cluster models CCS, CC2, and CCSD and calculations have been performed for the Cauchy moments and the Verdet and Cotton–Mouton constants of the Ne atom and for the C6 dispersion coefficient of the Ne2 dimer.
59 citations
TL;DR: In this article, the effect of electron correlation on molecular magnetizabilities and rotational g tensors is investigated using multiconfigurational self-consistent field wave functions and perturbation-dependent basis sets.
Abstract: Using multiconfigurational self-consistent field (MCSCF) wave functions and perturbation-dependent basis sets, the effect of electron correlation on molecular magnetizabilities and rotational g tensors is investigated. The eight molecular systems considered (H2O, NH3, HF, C2H2, CO, H2CO, O3, and LiH) vary in the importance and relative magnitudes of the static and dynamic correlation contributions. The results for O3 are the first correlated calculations of the rotational g tensor of this system. We confirm previous findings that, except for systems with large static correlation effects, the effect of correlation on molecular magnetizabilities is small. A somewhat larger correlation contribution is usually observed for the rotational g tensor, although this property is also rather insensitive to the correlation treatment. Agreement with experimental rotational g tensors is only fair and estimates of rovibrational corrections are needed to assess properly the accuracy of theoretically calculated rotational...
43 citations