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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An electronic Hamiltonian for origin independent calculations of magnetic properties
Trygve Helgaker,Poul Jo,rgensen +2 more
TL;DR: In this paper, a gauge origin independent formalism for the calculation of molecular magnetic properties is presented by using London's gauge invariant atomic orbitals, expanding the second quantization Hamiltonian in the external magnetic field and nuclear magnetic moments, and using the resulting expansion terms as perturbation operators in response function calculations.
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Optimization of orbitals for multiconfigurational reference states
Esper Dalgaard,Poul Jo,rgensen +2 more
TL;DR: In this article, the Hartree-Fock procedure can be brought to converge for stable states of a given symmetry if the blocks of the Fock matrix, which are not determined by the Brillouin theorem, are chosen in an appropriate fashion.
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Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function
TL;DR: In this paper, Coupled cluster singles and doubles linear response (CCLR) calculations have been carried out for excitation energies and dipole transition strengths for the lowest excitations in LiH, CH+, and C4 and the results compared with the results from a CI-like approach to equation of motion coupled cluster (EOMCC).
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Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals
Kenneth Ruud,Trygve Helgaker,Rika Kobayashi,Poul Jo,rgensen,Keld L. Bak,Hans Jo,rgen Aa. Jensen +7 more
TL;DR: In this paper, a multiconfigurational self-consistent field wave function using London atomic orbitals is presented and compared to corresponding individual gauges for localized orbitals results.
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Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory
TL;DR: In this paper, the convergence of the Mo/ller-Plesset series is found to depend crucially on the one-electron basis sets, and the authors question the usefulness of higher-order perturbation calculations as a vehicle for obtaining arbitrary accuracy of quantum chemical calculations.