DIRAC

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===== Publications related to DIRAC development =====

==== 2026 ====

    * J. Brandejs, N. Hörnblad, E. F. Valeev, A. Heinecke, J. Hammond, D. Matthews, P. Bientinesi,  // Tensor Algebra Processing Primitives (TAPP): Towards a Standard for Tensor Operations // arXiv:2601.07827 (2026) [[https://arxiv.org/abs/2601.07827|online]]

    * G. Fabbro, J. Brandejs, T. Saue, // The nuclear electric quadrupole moment of  87Sr from highly accurate molecular relativistic calculations // arXiv:2602.00855 (2026) [[https://arxiv.org/abs/2602.00855|online]]


==== 2025 ====

    * X. Yuan, L. Halbert, L. Visscher, A. S. P. Gomes, // A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory // J. Phys. Chem. A 129, 11695-11712 (2025) [[https://doi.org/10.1021/acs.jpca.5c04475|online]]

    * J. Brandejs, J. Pototschnig, T. Saue, // Generating coupled cluster code for modern distributed memory tensor software // J. Chem. Theor. Comp., 21 15, 7320–7334 (2025) [[https://pubs.acs.org/doi/full/10.1021/acs.jctc.5c00219|online]]

    * G. Fabbro, J. Brandejs, T. Saue, // Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory // J. Phys. Chem. A 2025, 129, 30, 6942–6958 (2025)  [[https://pubs.acs.org/doi/10.1021/acs.jpca.5c02844|online]]

    * E. D. Larsson, P. Reinholdt, J. Kongsted, E. D. Hedegård // Exact Two-Component Relativistic Polarizable Density Embedding // J. Chem. Theor. Comp., 21 9, 4447–4457 (2025) [[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5c00014|online]]

    * L. Halbert, A. S. P. Gomes,// The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems // Mol. Phys. 123 5-6, e2246592 (2025) [[https://doi.org/10.1080/00268976.2023.2246592|online]]
==== 2024 ====

    * J. Visnák, J. Brandejs, M. Máté, L. Visscher, Ö. Legeza, J. Pittner, // DMRG-Tailored Coupled Cluster Method in the 4c-Relativistic Domain: General Implementation and Application to the NUHFI and NUF3 Molecules // J. Chem. Theor. Comp. 20, 8862-8875 (2024) [[https://doi.org/10.1021/acs.jctc.4c00641|online]]

    * X. Yuan, L. Halbert, J. V. Pototschnig, A. Papadopoulos, S. Coriani, L. Visscher, A. S. P. Gomes,// Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures // J. Chem. Theor. Comp. 20, 677-694 (2024) [[https://doi.org/10.1021/acs.jctc.3c00812|online]]


==== 2023 ====

    * X. Yuan, L. Halbert, L. Visscher, A. S. P. Gomes,// Frequency-Dependent Quadratic Response Properties and Two-Photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory // J. Chem. Theor. Comp. 19, 9248-9259 (2023) [[https://doi.org/10.1021/acs.jctc.3c01011|online]]

    * J. Creutzberg, E. D. Hedegård, // A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes // Phys. Chem. Chem. Phys. 25 8, 6153-6163 (2023) [[https://pubs.rsc.org/en/content/articlehtml/2023/cp/d2cp04937f|online]]



==== 2022 ====

    * M. Rodríguez-Mayorga, D. Keizer, K. J. H. Giesbertz, L. Visscher, // Relativistic effects on electronic pair densities: A perspective from the radial intracule and extracule probability densities // J. Chem. Phys. 157, 194301 (2022) [[https://doi.org/10.1063/5.0127190|online]]

    * X. Yuan, L. Visscher, A. S. P. Gomes, // Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations // J. Chem. Phys. 156, 224108 (2022) [[https://doi.org/10.1063/5.0087243|online]]

    * A. Sunaga, M. Salman, and T. Saue, // 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations // J. Chem. Phys. 157, 164101 (2022) [[https://doi.org/10.1063/5.0116140|online]]

    * J. Creutzberg and E. D. Hedegård, // Polarizable embedding complex polarization propagator in four-and two-component frameworks // J. Chem. Theory Comput. 18 6, 3671-3686 (2022) [[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c01249|online]]

    * E. D. Hedegård and J. Creutzberg, // New relativistic quantum chemical methods for understanding light-induced therapeutics // Dalton Trans. 51 42, 16055-16064 (2022) [[https://pubs.rsc.org/en/content/articlelanding/2022/dt/d2dt02233h/unauth|online]]


==== 2021 ====

    * J. V. Pototschnig, A. Papadopoulos, D. Lyakh, M. Repisky, L. Halbert, A. S. P. Gomes, H. J. Aa. Jensen, L. Visscher, // Implementation of Relativistic Coupled Cluster Theory for Massively Parallel GPU-Accelerated Computing Architectures // J. Chem. Theor. Comp. 17, 5509-5529 (2021) [[https://doi.org/10.1021/acs.jctc.1c00260|online]]

    * L. Halbert, M. L. Vidal, A. Shee, S. Coriani, A. S. P. Gomes, //Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian //  J. Chem. Theor. Comp. 17 6, 3583 (2021) [[https://doi.org/10.1021/acs.jctc.0c01203|online]]
==== 2020 ====

    * T. Saue, R. Bast, A. S. P. Gomes, H. J. Aa. Jensen, L. Visscher, et al. // The DIRAC code for relativistic molecular calculations // J. Chem. Phys. 152, 204104 (2020) [[https://doi.org/10.1063/5.0004844|online]]


    * L. Luo, et al. // Pre-exascale accelerated application development: The ORNL Summit experience// IBM Journal of Research and Development 64, 11 (2020) [[https://doi.org/10.1147/JRD.2020.2965881|online]]


    * S. Lehtola, L. Visscher, E. Engel // Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets// J. Chem. Phys. 152, 144105 (2020) [[https://doi.org/10.1063/5.0004046|online]]

    * J. Creutzberg, E. D. Hedegård // Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells// Phys. Chem. Chem. Phys. 22 46, 27013-27023 (2020) [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp05143h|online]]



==== 2019 ====

    * B. Helmich-Paris, M. Repisky, L. Visscher, // Relativistic Cholesky-decomposed density matrix MP2 // Chem. Phys. 518, 38-46 (2019) [[https://doi.org/10.1016/j.chemphys.2018.11.009|online]]

 ==== 2018 ====

    * M. Pernpointner, L. Visscher, A. B. Trofimov, // 
Four-Component Polarization Propagator Calculations of Electron Excitations: Spectroscopic Implications of Spin-Orbit Coupling Effects // J. Chem. Theory Comput. 14, 1510-1522 (2018) [[http://doi.org/10.1021/acs.jctc.7b01056|online]]

    * A. Shee, T. Saue, L. Visscher, A. S. P. Gomes, // 
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 // J. Chem. Phys. 149, 174113 (2018)[[http://doi.org/10.1063/1.5053846|online]]



==== 2017 ====

    * E. D. Hedegård, R. Bast, J. Kongsted, J. M. H. Olsen, and H. J. Aa. Jensen, //Relativistic Polarizable Embedding//. J. Chem. Theory Comput. 13, 2870–2880 (2017) [[http://doi.org/10.1021/acs.jctc.7b00162|online]]

    * M. Olejniczak, R. Bast, A. S. P. Gomes, //On the calculation of second-order magnetic properties using subsystem approaches in a relativistic framework//. Phys. Chem. Chem. Phys. 19, 8400 (2017) [[http://doi.org/10.1039/C6CP08561J|online]]
==== 2016 ====

    * A. Shee, L. Visscher, T. Saue, // Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling//. J. Chem. Phys. **145**, 184107 (2016). [[http://dx.doi.org/10.1063/1.4966643|online]]

   * B. Helmich-Paris, M. Repisky, L. Visscher, // Laplace-transformed atomic orbital-based Moller-Plesset perturbation theory for relativistic two-component Hamiltonians //. J. Chem. Phys. **145**, 014107 (2016). [[http://dx.doi.org/10.1063/1.4955106|online]]

==== 2015 ====

    * E. Fasshauer, P. Kolorenc and M. Pernpointner, //Relativistic decay widths of autoionization processes: The relativistic FanoADC-Stieltjes method//. J. Chem. Phys. **142**, 144106 (2015). [[http://dx.doi.org/10.1063/1.4917255|online]]

==== 2014 ====

    * M. Iliaš and M. Dobrucký, //Grid Computing with Relativistic Quantum Chemistry Software//. Journal of Grid Computing  **12**, 681 (2014). [[http://dx.doi.org/10.1007/s10723-014-9309-4|online]] 

    * M. Pernpointner, //The relativistic polarization propagator for the calculation of electronic excitations in heavy systems//. J. Chem. Phys. **140**, 084108 (2014). [[http://dx.doi.org/10.1063/1.4865964|online]]
 
    * S. Knecht, O. Legeza, and M. Reiher, //Four-component density matrix renormalization group//. Communication: J. Chem. Phys. **140**, 041101 (2014) [[http://dx.doi.org/10.1063/1.4862495|online]].

    * E. D. Hedegård, S. Knecht, J. Kongsted, U. Ryde, and T. Saue, //Theoretical 57Fe Mössbauer Spectroscopy: Isomer shifts of [Fe]-Hydrogenase Intermediates//. Phys. Chem. Chem. Phys. **16**, 4853-4863 (2014) [[http://dx.doi.org/10.1039/C3CP54393E|online]].

==== 2013 ====

    * S. H. Kaufman, J. M. Weber and M. Pernpointner, //Electronic structure and UV spectrum of hexachloroplatinate dianions in vacuo//. J. Chem. Phys. **139**, 194310 (2013). [[http://dx.doi.org/10.1063/1.4830407|online]]

   * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, //Solvatochromic shifts from coupled-cluster theory embedded in density functional theory//. J. Chem. Phys. **139**, 104106 (2013).  [[http://dx.doi.org/10.1063/1.4820488|online]]

   * André Severo Pereira Gomes, Christoph R. Jacob, Florent Réal, Lucas Visscher and Valérie Vallet, //Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs<sub>2</sub>UO<sub>2</sub>Cl<sub>4</sub> as a test case//. Phys. Chem. Chem. Phys. **15**, 15153-15162 (2013). [[http://dx.doi.org/10.1039/C3CP52090K|online]]

   * M. Pernpointner and F. Salopiata, //A four-component quadratic vibronic coupling approach to the Renner-Teller Effect in linear triatomic molecules//. J. Phys. B, **46**, 125101 (2013). [[http://dx.doi.org/10.1088/0953-4075/46/12/125101|online]]

   * Miroslav Iliaš, Hans Jørgen Aa. Jensen, Radovan Bast and Trond Saue, //Gauge origin independent calculations of molecular magnetisabilities in relativistic four-component theory//. Mol. Phys. **111** (2013) 1373 [[http://dx.doi.org/10.1080/00268976.2013.798436|online]]

   * P. S. Bagus, E. S. Ilton, and C. J. Nelin. //The interpretation of XPS spectra: Insights into materials properties// Surf. Sci. Reports **68**, 273-304 (2013).  [[http://dx.doi.org/10.1016/j.surfrep.2013.03.001|online]]

   * Jeanne Crassous, Nidal M. Saleh, Samia Zrig, Laure Guy, Radovan Bast and Trond Saue, //A chiral rhenium complex displaying high parity violation effects: synthesis and stereochemical characterization by VCD spectroscopy and quantum chemical calculations//. Phys. Chem. Chem. Phys. **15** (2013) 10952 [[http://dx.doi.org/10.1039/c3cp50199j]]

   * Mads S. Vad, Morten N. Pedersen, Anette Nørager and Hans Jørgen Aa. Jensen, //Correlated four-component EPR g-tensors for doublet molecules//. J. Chem. Phys. **138**, 214106 (2013). [[http://doi.org/10.1063/1.4804352]]

==== 2012 ====

  * V. Arcisauskaite, S. Knecht, S. P. A. Sauer, and L. Hemmingsen, //Electric Field Gradients in Hg compounds: Molecular Orbital (MO) analysis and Comparison of Four-component and Two-component (ZORA) methods//. Phys. Chem. Chem. Phys. **14**, 16070-16079 (2012) [[http://pubs.rsc.org/en/content/articlelanding/2012/CP/C2CP42291C|online]].

  * K. R. Geethalakshmi, F. Ruiperez, S. Knecht, J. M. Ugalde, M. Morse, and I. Infante, //An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools//. Phys. Chem. Chem. Phys. **14**, 8732-8741 (2012) [[http://pubs.rsc.org/en/content/articlelanding/2012/CP/C2CP40898H|online]].

  * P. S. Bagus, E. S. Ilton, R. L. Martin, H. J. Aa. Jensen, and S. Knecht. //Spin-Orbit Coupling In Actinide Cations.// Chem. Phys. Lett. **546**, 58-62 (2012). [[http://dx.doi.org/10.1016/j.cplett.2012.07.035]]


  * M. Pernpointner, J. P. Zobel and N. V. Kryzhevoi.//Strong configuration interaction in the double ionization spectra of noble gases studied by the relativistic propagator method//. Phys. Rev. A **85**, 012505 (2012).[[http://dx.doi.org/10.1103/PhysRevA.85.012505|online]]


  * M. Pernpointner, J. P. Zobel, E. Fasshauer and A. N. Sil. //Spin-orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane.// Chem. Phys. **407**, 39 (2012). [[http://dx.doi.org/10.1016/j.chemphys.2012.08.015]]

  * P. Norman and H. J. Aa. Jensen. //Phosphorescence parameters for platinum (II) organometallic chromophores: A study at the non-collinear four-component Kohn–Sham level of theory.// Chem. Phys. Letters **531**, 229-235 (2012). [[http://dx.doi.org/10.1016/j.cplett.2012.02.012]]

  * Paweł Tecmer, Radovan Bast, Kenneth Ruud and Lucas Visscher, //Charge-Transfer Excitations in Uranyl Tetrachloride ([UO<sub>2</sub>Cl<sub>4</sub>]<sup>2–</sup>): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?//. J. Phys. Chem. A **116**, 7397–7404 (2012) [[http://dx.doi.org/10.1021/jp3011266|online]]

  * David Sulzer, Patrick Norman and Trond Saue, //Atomic C<sub>6</sub> Dispersion Coefficients: A Four-Component Relativistic Kohn-Sham Study//. Mol. Phys. **110** (2012) 2535 (Special Issue in Honour of Peter R. Taylor) [[http://dx.doi.org/10.1080/00268976.2012.709283]]

  * Libor Veis, Jakub Višňák, Timo Fleig, Stefan Knecht, Trond Saue, Lucas Visscher and Jiří; Pittner, //Relativistic quantum chemistry on quantum computers//, Phys. Rev. A **85** (2012) 030304(R) [[http://dx.doi.org/10.1103/PhysRevA.85.030304]]

  * Małgorzata Olejniczak, Radovan Bast, Trond Saue, and Magdalena Pecul, //A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.// J. Chem. Phys. **136** (2012) 014108 [[http://link.aip.org/link/doi/10.1063/1.3671390]]

   * Sebastian Höfener, André Severo Pereira Gomes and Lucas Visscher, //Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding//. J. Chem. Phys. **136**,  044104 (2012) [[http://dx.doi.org/10.1063/1.3675845|online]]

   * Paweł Tecmer, Henk van Lingen, André Severo Pereira Gomes and Lucas Visscher, //The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices//. J. Chem. Phys. **137**, 084308 (2012) [[http://dx.doi.org/10.1063/1.4742765|online]]
   
   * V. Arcisauskaite, S. Knecht, S. P. A. Sauer, and L. Hemmingsen, //Fully relativistic coupled cluster study of electric field gradients at Hg in 199Hg compounds//. Phys. Chem. Chem. Phys. **14**, 2651-2657 (2012) [[http://dx.doi.org/10.1039/C2CP23080A|online]] 
==== 2011 ====

  * S. Knecht and T. Saue. //Nuclear size effects in rotational spectra: a tale with a twist.// Chem. Phys. **401**, 103-112 (2012). [[http://dx.doi.org/10.1016/j.chemphys.2011.10.030]]

  * S. Knecht, S. Fux, R. van Meer, L. Visscher, M. Reiher, and T. Saue. //Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury.// Theor. Chem. Acc. **129**, 631-650 (2011). [[http://dx.doi.org/10.1007/s00214-011-0911-2]]

  * Trond Saue, //Relativistic Hamiltonians for chemistry: a primer//. ChemPhysChem **12** (2011) 3077 [[http://dx.doi.org/10.1016/j.chemphys.2011.10.030]]

  * David Sulzer, Małgorzata Olejniczak, Radovan Bast and Trond Saue, //4-Component relativistic magnetically induced current density using London atomic orbitals//. Phys. Chem. Chem. Phys., **13** (2011) 20682 [[http://xlink.rsc.org/?doi=C1CP22457C]]

  * J.-B. Rota, S. Knecht, T. Fleig, D. Ganyushin, T. Saue, F. Neese and H. Bolvin, //Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods//. J. Chem. Phys. **135** (2011) 114106 [[http://link.aip.org/link/doi/10.1063/1.3636084]]

  * Ossama Kullie and Trond Saue, //Range-separated density functional theory: a 4-component relativistic study of the rare gas dimers He<sub>2</sub>, Ne<sub>2</sub>, Ar<sub>2</sub>, Kr<sub>2</sub>, Xe<sub>2</sub>, Rn<sub>2</sub> and Uuo<sub>2</sub>//. Chem. Phys. **395** (2011) 54 [[http://dx.doi.org/10.1016/j.chemphys.2011.06.024]]

  * Paweł Tecmer, André Severo Pereira Gomes, Ulf Ekström and Lucas Visscher. //Electronic spectroscopy of UO<sub>2</sub><sup>2+</sup>, NUO<sup>+</sup> and NUN: an evaluation of time-dependent density functional theory for actinides//. Phys. Chem. Chem. Phys. **13**, 6249-6259 (2011) [[http://dx.doi.org/10.1039/C0CP02534H|online]]


  * Radovan Bast, Anton Koers, André Severo Pereira Gomes, Miroslav Iliaš, Lucas Visscher, Peter Schwerdtfeger and Trond Saue, //Analysis of parity violation in chiral molecules.// Phys. Chem. Chem. Phys. **13** (2011) 854 [[http://xlink.rsc.org/?DOI=C0CP01483D]]

==== 2010 ====

  * S. Knecht, H. J. Aa. Jensen, and T. Fleig. //Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH.// J. Chem. Phys. **132**, 014108 (2010). [[http://link.aip.org/link/?JCPSA6/132/014108/1]]

  * André Severo Pereira Gomes, Kenneth G. Dyall and Lucas Visscher, //Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu//. Theor. Chem. Acc. **127**, 369-381 (2010) [[http://dx.doi.org/10.1007/s00214-009-0725-7|online]]

  * E. Fasshauer, N. V. Kryzhevoi and M. Pernpointner. //Possible electronic decay channels in the ionization spectra of small clusters composed of Ar and Xe: A four-component relativistic treatment.// J. Chem. Phys. **133**, 014303 (2010). [[http://link.aip.org/link/doi/10.1063/1.3462246]]

  * Benoit Darquié, Clara Stoeffler, Alexander Shelkovnikov, Christophe Daussy, Anne Amy-Klein, Christian Chardonnet, Samia Zrig, Laure Guy, Jeanne Crassous, Pascale Soulard, Pierre Asselin, Thérèse R. Huet, Peter Schwerdtfeger, Radovan Bast and Trond Saue, //Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy//. Chirality **22** (2010) 870 [[http://dx.doi.org/10.1002/chir.20911]]

  * Andre Severo Pereira Gomes, Lucas Visscher, Hélène Bolvin, Trond Saue, Stefan Knecht, Timo Fleig, and Ephraim Eliav, //The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies.// J. Chem. Phys. **133** (2010) 064305 [[http://dx.doi.org/10.1063/1.3474571|online]]

  * Sebastien Villaume, Trond Saue and Patrick Norman, //Linear Complex Polarization Propagator in a Four-Component Kohn-Sham Framework//. J. Chem. Phys. **133** (2010) 064105 [[http://link.aip.org/link/?JCP/133/064105]]

  * Detlev Figgen, Trond Saue and Peter Schwerdtfeger, //Relativistic Four- and Two-Component Calculations of Parity Violation Effects in Chiral Tungsten Molecules of the Form NWXYZ (X, Y, Z = H, F, Cl, Br or I).// J. Chem. Phys. **132** (2010) 234310 [[http://link.aip.org/link/JCPSA6/v132/i23/p234310/s1]]

  * Kenneth G. Dyall, André Severo Pereira Gomes, //Revised relativistic basis sets for the 5d elements Hf–Hg//. Theor. Chem. Acc. **125**, 97-100 (2010) [[http://dx.doi.org/10.1007/s00214-009-0717-7|online]]

  * Frederic De Montigny, Radovan Bast, Andre Severo Pereira Gomes, Guillaume Pilet, Nicolas Vanthuyne, Christian Roussel, Laure Guy, Peter Schwerdtfeger, Trond Saue and Jeanne Crassous, //Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study//. Phys. Chem. Chem. Phys. **12** (2010) 8792 [[http://xlink.rsc.org/?DOI=b925050f]]
==== 2009 ====

  * Florent Réal, André Severo Pereira Gomes, Lucas Visscher, Valérie Vallet and Ephraim Eliav, //Benchmarking Electronic Structure Calculations on the Bare UO<sub>2</sub><sup>2+</sup> Ion: How Different are Single and Multireference Electron Correlation Methods?//. J. Phys. Chem. A **113**, 12504–12511 (2009) [[http://dx.doi.org/10.1021/jp903758c|online]]
   
  * Miroslav Iliaš, Trond Saue, Thomas Enevoldsen and Hans Jørgen Aa. Jensen, //Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory//. J. Chem. Phys. **131** (2009) 124119 [[http://link.aip.org/link/?JCPSA6/131/124119/1]]

  * Jetze Sikkema, Lucas Visscher, Trond Saue and Miroslav Iliaš, //The molecular mean-field approach for correlated relativistic calculations//. J. Chem. Phys. **131** (2009) 124116 [[http://link.aip.org/link/?JCPSA6/131/124116/1]]

  * Radovan Bast, Hans Jørgen Aa. Jensen and Trond Saue, //Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization.// Int. J. Quant. Chem. **109** (2009) 2091 [[http://dx.doi.org/10.1002/qua.22065]]

  * Radovan Bast, Jonas Jusélius and Trond Saue, //4-Component relativistic calculation of the magnetically induced current density in the group 15 heteroaromatic compounds//. Chemical Physics **356** (2009) 187 [[http://dx.doi.org/10.1016/j.chemphys.2008.10.040]]

  * Radovan Bast, Trond Saue, Johan Henriksson and Patrick Norman, //Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional level//. J. Chem. Phys. **130** (2009) 024109 [[http://link.aip.org/link/?JCPSA6/130/024109/1]]

==== 2008 ====

  * S. Knecht, H. J. Aa. Jensen and T. Fleig. //Large-scale parallel configuration interaction. I. Non-relativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)+.// J. Chem. Phys. **128**, 014108 (2008). [[http://link.aip.org/link/doi/10.1063/1.2805369]]

  * Shigeyoshi Yamamoto, Hiroshi Tatewaki, and Trond Saue, //Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study//. J. Chem. Phys. **129** (2008) 244505 [[http://link.aip.org/link/?JCPSA6/129/244505/1]]

  * André Severo Pereira Gomes, Christoph R. Jacob and Lucas Visscher, //Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory//. Phys. Chem. Chem. Phys. **10**, 5353-5362 (2008) [[http://dx.doi.org/10.1039/B805739G|online]]


  * Radovan Bast, Andreas Heßelmann, Pawel Salek, Trygve Helgaker and Trond Saue, //Static and Frequency-Dependent Dipole-Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study//. ChemPhysChem **9** (2008) 445 [[http://dx.doi.org/10.1002/cphc.200700504]]

  * Johan Henriksson, Trond Saue and Patrick Norman, //Quadratic response functions in the relativistic four-component Kohn-Sham approximation//. J. Chem. Phys. **128** (2008) 024105 [[http://link.aip.org/link/?JCP/128/024105]]

==== 2007 ====

  * Christian Thierfelder, Peter Schwerdtfeger and Trond Saue, //<sup>63</sup>Cu and <sup>197</sup>Au nuclear quadrupole moments from four-component relativistic density-functional calculations using correct long-range exchange//. Phys. Rev. A **76** (2007) 034502 [[http://link.aps.org/abstract/PRA/v76/e034502]]

  * V. Weijo, R. Bast, P. Manninen, T. Saue and J. Vaara, //Methodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parameters.// J. Chem. Phys. **126** (2007) 074107 [[http://dx.doi.org/10.1063/1.2436886 ]]

  * M. Iliaš and T. Saue , //An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation//. J. Chem. Phys. **126** (2007) 064102 [[http://dx.doi.org/10.1063/1.2436882 ]]

==== 2006 ====

  * R. Bast, P. Schwerdtfeger and T. Saue, //Parity nonconservation contribution to the nuclear magnetic resonance shielding constants of chiral molecules: A four-component relativistic study//. J. Chem. Phys. **125** (2006) 064504 [[http://dx.doi.org/10.1063/1.2218333 ]]

  * S. Dubillard, J.-B. Rota, T. Saue and K.Fægri, //Bonding analysis using localized relativistic orbitals: Water, the ultrarelativistic case and the heavy homologues H2X (X=Te, Po, eka-Po)//. J. Chem. Phys. **124** (2006) 154307 [[http://dx.doi.org/10.1063/1.2187001]]

  * N. Gaston, P. Schwerdtfeger, T Saue and J. Greif, //The frequency-dependent dipole polarizability of the mercury dimer from four-component relativistic density-functional theory//. J. Chem. Phys. **124** (2006) 044304 [[ http://dx.doi.org/10.1063/1.2139670]]

  * C. Gourlaouen, J.-P. Piquemal, T. Saue and O. Parisel, //Revisiting the geometry of nd<sup>10</sup> (n+1)s<sup>0</sup> [M(H2O)]<sup>p+</sup> complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M<sup>p+</sup> = Cu<sup>+</sup>, Zn<sup>2+</sup>, Ag<sup>+</sup>, Cd<sup>2+</sup>, Au<sup>+</sup>, Hg<sup>2+</sup>)//. J. Comp. Chem. **27** (2006) 142 [[http://www3.interscience.wiley.com/cgi-bin/abstract/112159832/ABSTRACT]]

   * Ivan Infante, André Severo Pereira Gomes and Lucas Visscher, //On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO<sub>2</sub><sup>+</sup>, NpO<sub>2</sub><sup>2+</sup>, and PuO<sub>2</sub><sup>2+</sup>//. J. Chem. Phys. **125**, 074301 (2006) [[http://dx.doi.org/10.1063/1.2244564|online]]


==== 2005 ====

  * P. Schwerdtfeger, R. Bast, M. C. L. Gerry, C. Jacob, M. Jansen, V. Kellö, A. V. Mudring, A. J. Sadlej, T. Saue and T. Söhnel and F. E. Wagner, //The quadrupole moment of the 3/2<sup>+</sup> nuclear ground state of the <sup>197</sup>Au from electric field gradient relativistic coupled cluster and density functional theory of small molecules and the solid state//. J. Chem. Phys. , **122** (2005) 124317 [[http://dx.doi.org/10.1063/1.1869975]]

  * J. Crassous, C. Chardonnet, T. Saue and P. Schwerdtfeger, //Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy//. Org. Biomol. Chem., **3** (2005) 13 [[http://www.rsc.org/publishing/journals/OB/article.asp?doi=b504212g]]

  * T. Saue, //Spin-interactions and the non-relativistic limit of electrodynamics//. Adv. Quantum Chem., **48** (2005) 383 [[http://dx.doi.org/10.1016/S0065-3276(05)48020-X]]

  * P. Schwerdtfeger, T. Saue, J. N. P. van Stralen and L. Visscher, //Relativistic Second-Order Many-Body and Density Functional Calculations for the Parity-Violation in the C-F stretching Mode of CHFClBr//Phys. Rev. A, **71** (2005) 012103 [[http://dx.doi.org/10.1103/PhysRevA.71.012103]]

  * K. Ellingsen, T. Saue, C. Pouchan and O. Gropen, //An ab initio study of the electronic spectrum of Zn<sub>2</sub> including spin-orbit coupling//. Chem. Phys. **311** (2005) 35 [[http://dx.doi.org/10.1016/j.chemphys.2004.09.038]]

  * P. Salek, T. Helgaker and T. Saue, //Linear response at the 4-component relativistic density functional level: Application to the frequency-dependent dipole polarizability of Hg, AuH and PtH<sub>2</sub>//. Chem. Phys. **311** (2005) 187 [[http://dx.doi.org/10.1016/j.chemphys.2004.10.011]]

==== 1994 -- 2004 ====

  * M. Pecul, T. Saue, K. Ruud and A. Rizzo, //Electric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock study//. J. Chem. Phys. **121** (2004) 3051 [[http://dx.doi.org/10.1063/1.1771635 ]]

  * O. Fossgaard, O. Gropen, E. Eliav and T. Saue, //Bonding in the homologous series CsAu, CsAg and CsCu studied at the 4-component density functional theory and coupled cluster levels//. J. Chem. Phys. **119** (2003) 9355 [[http://dx.doi.org/10.1063/1.1615953]]

  * O. Fossgaard, O. Gropen, M. Corral Valero and T. Saue, //On the performance of four-component relativistic density functional theory: Spectroscopic constants and dipole moments of the diatomics HX and XY (X,Y=F, Cl, Br and I)//. J. Chem. Phys. **118** (2003) 10418 [[http://dx.doi.org/10.1063/1.1574317]]

  * T. Saue and H. J. Aa. Jensen, //Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers//. J. Chem. Phys. **118** (2003) 522 [[http://dx.doi.org/10.1063/1.1522407]]

  * T. Saue and T. Helgaker, //Four-component relativistic Kohn-Sham theory//. J. Comp. Chem. **23** (2002) 814 [[http://dx.doi.org/10.1002/jcc.10066]]

  * K.Fægri and T.Saue, //Diatomic molecules between very heavy elements of group 13 and group 17 -- a study of relativistic effects on bonding//. J. Chem. Phys. **115** (2001) 2456 [[http://dx.doi.org/10.1063/1.1385366]]

  * L. Visscher and T. Saue, //Approximate relativistic electronic structure methods based on the quaternion modified Dirac equation//. J. Chem. Phys. **113** (2000) 3996 [[http://dx.doi.org/10.1063/1.1288371]]    

  * K. Ellingsen, T. Matila, T. Saue, H. Aksela, O. Gropen: , //Fully relativistic configuration interaction calculations on the vibrational and electronc structure of the 2p-1→3p (π,σ)-2 normal Auger electron spectrum of HCl//. Phys. Rev. A.,**62** (2000) 032502 [[http://dx.doi.org/10.1103/PhysRevA.62.032502]]

  * T. Saue and H. J. Aa. Jensen, //Quaternion symmetry in relativistic molecular calculations: The Dirac-Fock method//. J. Chem. Phys. **111** (1999) 6211 [[http://dx.doi.org/10.1063/1.479958]]

  * T. Matila, K. Ellingsen, T. Saue, H. Aksela, O. Gropen, //Vibrational and Electronic Structure of the 3d<sup>-1</sup>→4p (π,σ)<sup>-2</sup> Normal Auger Spectrum of HBr Studied by Fully Relativistic Configuration Interaction Calculations//. Phys. Rev. A 61 (2000) 32712 [[http://dx.doi.org/10.1103/PhysRevA.61.032712]]

  * T. Enevoldsen, L. Visscher, T. Saue, H. J. Aa. Jensen,and J. Oddershede, //Relativistic 4-component calculations of indirect nuclear spin-spin couplings in XH4 (X = C,Si,Ge,Sn, Pb) and Pb(CH<sub>3</sub>)<sub>3</sub>H//. J. Chem. Phys. **112** (2000) 3493 [[ http://dx.doi.org/10.1063/1.480504]]

  * L. Visscher, T. Enevoldsen, T. Saue, H. J. Aa. Jensen and J. Oddershede, //Relativistic calculations of the NMR shielding and indirect spin-spin coupling tensors in the hydrogen halides//. J. Comp. Chem. **20** (1999) 1262 [[http://dx.doi.org/10.1002/(SICI)1096-987X(199909)20:12<1262::AID-JCC6>3.0.CO;2-H]]

  * G. Aucar, H. J. Aa. Jensen, T. Saue and L. Visscher, //On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties//. J. Chem. Phys. **110** (1999) 6208 [[http://dx.doi.org/10.1063/1.479181]]

  * N. Ismail, J.L. Heully, T. Saue, J. - P. Daudey and C. J. Marsden, //Theoretical Studies of the Actinides. 1: Method Calibration for the UO<sub>2</sub><sup>2+</sup> and PuO<sub>2</sub><sup>2+</sup> ions//. Chem. Phys. Lett. **300** (1999) 296 [[http://dx.doi.org/10.1016/S0009-2614(98)01394-3]]

  * J. K. Laerdahl, K. Faegri jr., L. Visscher and T. Saue, //A fully relativistic Dirac-Hartree-Fock and MP2 study of the lanthanide and actinide contraction//. J. Chem. Phys.**109** (1998) 10806 [[http://dx.doi.org/10.1063/1.477686]]

  * L. Visscher, T. Enevoldsen, T. Saue and J. Oddershede, //Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides//. J. Chem. Phys. **109** (1998) 9677 [[http://dx.doi.org/10.1063/1.477637]]

  * L. Visscher, T. Saue and J. Oddershede, //The 4-Component Random Phase Approximation Method applied to the calculation of frequency dependent dipole polarizabilities//. Chem. Phys. Lett. **274** (1997) 181 [[http://dx.doi.org/10.1016/S0009-2614(97)00675-1]]

  * J. K. Lærdahl, T. Saue and K. Fægri jr, //Direct relativistic MP2: Properties of ground state CuF, AgF and AuF//. Theor. Chem. Acc. **97** (1997) 177 [[http://dx.doi.org/10.1007/s002140050251]]

  * T. Saue, K. Fægri jr., T. Helgaker, and O. Gropen, //Principles of direct 4-component relativistic SCF: Applications to cesium auride//. Mol. Phys. **91** (1997) 937 [[http://dx.doi.org/10.1080/00268979709482785]]

  * J. K. Lærdahl, T. Saue, K. Fægri jr and H. M. Quiney, //Ab initio study of PT-odd interactions in thalliumfluoride// Phys. Rev. Lett. **79** (1997) 1642 [[http://prola.aps.org/abstract/PRL/v79/i9/p1642_1]]

  * H. M. Quiney, J. K. Lærdahl, K. Fægri jr. and T. Saue, //Ab initio Dirac-Hartree-Fock calculations of chemical properties and PT-odd effects in thallium fluoride//. Phys. Rev. A **57** (1998) 920 [[http://prola.aps.org/abstract/PRA/v57/i2/p920_1]]

  * K. Ellingsen, T. Saue, H. Aksela and O. Gropen, //Cl 2p-photoelectron spectrum of HCl studied by fully relativistic, self-consistent-field, and configuration-interaction calculations//. Phys. Rev. A, **55** (1997) 2743 [[http://prola.aps.org/abstract/PRA/v55/i4/p2743_1]]

  * T. Saue, K. Fægri and O. Gropen, //Relativistic effects on the bonding of heavy and superheavy hydrogen halides//. Chem. Phys. Lett. **263** (1996) 360 [[http://dx.doi.org/10.1016/S0009-2614(96)01250-X]]

  * H. J. Aa. Jensen, K. G. Dyall, T. Saue, K. Fægri jr.,//Relativistic 4-component Multi-Configurational Self-Consistent Field Theory for Molecules: Formalism//. J. Chem. Phys. **104** (1996) 4083 [[http://dx.doi.org/10.1063/1.471644]]

  * L. Visscher, T. Saue, W. C. Nieuwpoort, K. Fægri jr., O. Gropen, //The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states//. J. Chem. Phys. **99** (1993) 6704 [[http://dx.doi.org/10.1063/1.465813]]