Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations von Norman, Patrick, Bishop, David M., Jo/rgen Aa. Jensen, Hans, Oddershede, Jens

Volltext

Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory von Norman, Patrick, Schimmelpfennig, Bernd, Ruud, Kenneth, Jensen, Hans Jo/rgen Aa, Ågren, Hans

Volltext

A new implementation of the second-order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene von Packer, Martin J., Dalskov, Erik K., Enevoldsen, Thomas, Jensen, Hans Jo/rgen Aa, Oddershede, Jens

Volltext

Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism von Jo/rgen Aa. Jensen, Hans, Dyall, Kenneth G., Saue, Trond, Fægri, Knut

Volltext

Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces von OLSEN, J, ROOS, B. O, JØRGENSEN, P, JENSEN, H. J. A

Volltext

Hartree-Fock limit magnetizabilities from London orbitals von RUUD, K, HELGAKER, T, BAK, K. L, JØRGENSEN, P, JENSEN, H. J. A

Volltext

Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation von Mikkelsen, Kurt V., Cesar, Amary, Ågren, Hans, Jensen, Hans Jo/rgen Aa

Volltext

Multiconfigurational quadratic response functions for singlet and triplet perturbations : the phosphorescence lifetime of formaldehyde von VAHTRAS, O, ÅGREN, H, JØRGENSEN, P, JENSEN, H. J. A, HELGAKER, T, OLSEN, J

Volltext

Coupled cluster energy derivatives. Analytic Hessian for the closed-shell coupled cluster singles and doubles wave function: theory and applications von KOCH, H, JENSEN, H. J. A, JOÊRGENSEN, P, HELGAKER, T, SCUSERIA, G. E, SCHAEFER, H. F

Volltext

Spin-orbit coupling constants in a multiconfiguration linear response approach von VAHTRAS, O, ÅGREN, H, JØRGENSEN, P, JENSEN, H. J. A, HELGAKER, T, OLSEN, J

Volltext

Spin polarization in restricted electronic structure theory : multiconfiguration self-consistent-field calculations of hyperfine coupling constants von FERNANDEZ, B, JØRGENSEN, P, BYBERG, J, OLSEN, J, EHLGAKER, T, JENSEN, H. J. A

Volltext

A direct approach to second-order MCSCF calculations using a norm extended optimization scheme von JENSEN, H. J. A, JORGENSEN, P

Volltext

Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O von KOCH, H, JENSEN, H. J. A, JOÊRGENSEN, P, HELGAKER, T

Volltext

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals von Ruud, Kenneth, Helgaker, Trygve, Kobayashi, Rika, Jo/rgensen, Poul, Bak, Keld L., Jensen, Hans Jo/rgen Aa

Volltext

Quadratic response functions for a multiconfigurational self-consistent field wave function von HETTEMA, H, AA, H. J, JØRGENSEN, P, OLSEN, J

Volltext

Second-order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self-consistent field calculations von Jensen, Hans Jo/rgen Aa, Jo/rgensen, Poul, Ågren, Hans, Olsen, Jeppe

Volltext

Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism von BAK, K. L, JØRGENSEN, P, HELGAKER, T, RUUD, K, JENSEN, H. J. A

Volltext

Indirect nuclear spin-spin coupling constants from multiconfiguration linear response theory von VAHTRAS, O, AGREN, H, JØRGENSEN, P, AA, J. H, PADKJÆR, S. B, HELGAKER, T

Volltext

A multiconfigurational self-consistent reaction-field method von MIKKELSEN, K. V, AGREN, H, JENSEN, H. J. A, HELGAKER, T

Volltext

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules von Ruud, Kenneth, Jonsson, Dan, Norman, Patrick, Ågren, Hans, Saue, Trond, Jensen, Hans Jo/rgen Aa, Dahle, Pål, Helgaker, Trygve

Volltext