Poul Jo

Best Publications

• Coupled cluster response functions

  Henrik Koch;Poul Jo;rgensen

  1606
  Citations

• Linear and nonlinear response functions for an exact state and for an MCSCF state

  Jeppe Olsen;Poul Jo;rgensen

  1252
  Citations

• Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces

  Jeppe Olsen;Björn O. Roos;Poul Jo;rgensen

  1192
  Citations

• Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O

  Henrik Koch;Hans Jørgen Aa. Jensen;Poul Jørgensen;Trygve Helgaker

  666
  Citations

• Response functions in the CC3 iterative triple excitation model

  Ove Christiansen;Henrik Koch;Poul Jørgensen

  653
  Citations

• Transition moments and dynamic polarizabilities in a second order polarization propagator approach

  Egon S. Nielsen;Poul Jo;rgensen;Jens Oddershede

  589
  Citations

• The CC3 model: An iterative coupled cluster approach including connected triples

  Henrik Koch;Ove Christiansen;Poul Jørgensen;Alfrede M. Sanchez De Merás

  547
  Citations

• Basis set convergence of the interaction energy of hydrogen-bonded complexes

  Asger Halkier;Wim Klopper;Trygve Helgaker;Poul Jo

  457
  Citations

• The prediction of molecular equilibrium structures by the standard electronic wave functions

  Trygve Helgaker;Jürgen Gauss;Poul Jørgensen;Jeppe Olsen

  434
  Citations

• An electronic Hamiltonian for origin independent calculations of magnetic properties

  Trygve Helgaker;Poul Jo;rgensen

  410
  Citations

• Optimization of orbitals for multiconfigurational reference states

  Esper Dalgaard;Poul Jo;rgensen

  386
  Citations

• Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function

  Henrik Koch;Rika Kobayashi;Alfredo Sanchez de Merás;Poul Jo

  346
  Citations

• Full configuration-interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions

  Jeppe Olsen;Poul Jørgensen;Henrik Koch;Anna Balkova

  317
  Citations

• Mo/ller–Plesset energy derivatives

  Poul Jo;rgensen;Trygve Helgaker

  301
  Citations

• Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

  Henrik Koch;Hans Jørgen Aa. Jensen;Poul Jørgensen;Trygve Helgaker

  298
  Citations

• Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

  Kenneth Ruud;Trygve Helgaker;Rika Kobayashi;Poul Jo

  287
  Citations

• Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies

  Ove Christiansen;Henrik Koch;Poul Jørgensen

  284
  Citations

• Linear response calculations for large scale multiconfiguration self‐consistent field wave functions

  Poul Jo;rgensen;Hans Jo;rgen Aagaard Jensen

  266
  Citations

• Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory

  Jeppe Olsen;Ove Christiansen;Henrik Koch;Poul Jo

  262
  Citations

• Hartree-Fock limit magnetizabilities from London orbitals

  Kenneth Ruud;Trygve Helgaker;Keld L. Bak;Poul Jo

  261
  Citations

• Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties

  Ove Christiansen;Asger Halkier;Henrik Koch;Poul Jo

  242
  Citations

• Quadratic response functions for a multiconfigurational self‐consistent field wave function

  Hinne Hettema;Hans Jo;rgen Aa. Jensen;Poul Jo

  238
  Citations

• Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism

  Keld L. Bak;Poul Jo;rgensen;Trygve Helgaker

  230
  Citations

• Ab initio analytical molecular gradients and Hessians

  Poul Jo;rgensen;Jack Simons

  224
  Citations

• Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent field calculations

  Hans Jo;rgen Aa. Jensen;Poul Jo;rgensen

  210
  Citations

• Solvent induced polarizabilities and hyperpolarizabilities of para‐nitroaniline studied by reaction field linear response theory

  Kurt V. Mikkelsen;Yi Luo;Hans Ågren;Poul Jo

  207
  Citations

• Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde

  Olav Vahtras;Hans Ågren;Poul Jo;rgensen

  204
  Citations