Equation-of-motion coupled-cluster theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment, and electronically excited states
Shee, Avijit, Saue, Trond, Visscher, Lucas, Severo Pereira Gomes, André
Published in The Journal of chemical physics (07.11.2018)
Published in The Journal of chemical physics (07.11.2018)
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The molecular mean-field approach for correlated relativistic calculations
Sikkema, Jetze, Visscher, Lucas, Saue, Trond, Ilias, Miroslav
Published in The Journal of chemical physics (28.09.2009)
Published in The Journal of chemical physics (28.09.2009)
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Journal Article
A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis
Olejniczak, Małgorzata, Bast, Radovan, Saue, Trond, Pecul, Magdalena
Published in The Journal of chemical physics (07.01.2012)
Published in The Journal of chemical physics (07.01.2012)
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Journal Article
Electron correlation within the relativistic no-pair approximation
Almoukhalalati, Adel, Knecht, Stefan, Jensen, Hans Jørgen Aa, Dyall, Kenneth G, Saue, Trond
Published in The Journal of chemical physics (21.08.2016)
Published in The Journal of chemical physics (21.08.2016)
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Nuclear size effects in vibrational spectra
Almoukhalalati, Adel, Shee, Avijit, Saue, Trond
Published in Physical chemistry chemical physics : PCCP (01.06.2016)
Published in Physical chemistry chemical physics : PCCP (01.06.2016)
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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
List, Nanna Holmgaard, Kauczor, Joanna, Saue, Trond, Jensen, Hans Jørgen Aagaard, Norman, Patrick
Published in The Journal of chemical physics (28.06.2015)
Published in The Journal of chemical physics (28.06.2015)
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Journal Article
Quadratic response functions in the relativistic four-component Kohn-Sham approximation
Henriksson, Johan, Saue, Trond, Norman, Patrick
Published in The Journal of chemical physics (14.01.2008)
Published in The Journal of chemical physics (14.01.2008)
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Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy
Darquié, Benoît, Stoeffler, Clara, Shelkovnikov, Alexander, Daussy, Christophe, Amy-Klein, Anne, Chardonnet, Christian, Zrig, Samia, Guy, Laure, Crassous, Jeanne, Soulard, Pascale, Asselin, Pierre, Huet, Thérèse R., Schwerdtfeger, Peter, Bast, Radovan, Saue, Trond
Published in Chirality (New York, N.Y.) (01.11.2010)
Published in Chirality (New York, N.Y.) (01.11.2010)
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