P
Poul Jo
Researcher at Aarhus University
Publications - 84
Citations - 9887
Poul Jo is an academic researcher from Aarhus University. The author has contributed to research in topics: Coupled cluster & Propagator. The author has an hindex of 45, co-authored 84 publications receiving 9419 citations.
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Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants
TL;DR: In this article, all the nuclear magnetic resonance (NMR) indirect nuclear spin-spin coupling constants in the HN3 molecule and in four isomers of CH2N2 are described.
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First and second anharmonicities of the MCSCF energy
Jack Simons,Poul Jo,rgensen +2 more
TL;DR: The dependence of the electronic energy of a multiconfigurational self-consistent field wave function on molecular geometry is currently receiving a great deal of attention and analytical expressions are derived which permit the evaluaton of the third and fourth derivatives of the energy the respect to geometrical displacements.
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Equivalence between perturbatively calculated transition moments
Poul Jo,rgensen,Jens Oddershede +2 more
TL;DR: In this article, the equivalence between dipole length and dipole velocity transition moments is obtained in an order-by-order polarization propagator calculation of excitation energies and transition moments, and the Thomas-Reiche-Kuhn sum rule is shown to be fulfilled order by order.
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Ab initio calculations of anharmonic vibrational transition intensities of trans‐2,3‐dideuteriooxirane
TL;DR: In this article, the quartic force field and the cubic dipole moment surface were calculated for trans−2,3 dideuteriooxirane at the self-consistent field and second order Moller-Plesset levels of theory using a triple zeta plus two polarization functions basis set.
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Cubic contributions in multiconfigurational self‐consistent‐field (MCSCF) calculations
TL;DR: In this article, the authors discuss implementation of cubic contributions in multiconfigurational self-consistent field (MCSCF) calculations and explicitly demonstrate that, far from convergence, an iterative cubic technique can often eliminate the need for constraint procedures.