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publications

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). online

2014

  • M. Iliaš, M. Dobrucký, Grid Computing with Relativistic Quantum Chemistry Software. Journal of Grid Computing 12, 681 (2014). online
  • M. Pernpointner, The relativistic polarization propagator for the calculation of electronic excitations in heavy systems. J. Chem. Phys. 140, 084108 (2014). online
  • S. Knecht, O. Legeza, and M. Reiher, Four-component density matrix renormalization group. Communication: J. Chem. Phys. 140, 041101 (2014) online.
  • E. D. Hedegaard, 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) 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). 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). 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 Cs2UO2Cl4 as a test case. Phys. Chem. Chem. Phys. 15, 15153-15162 (2013). 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). 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 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). 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) 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) online.
  • 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).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 ([UO2Cl4]2–): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?. J. Phys. Chem. A 116, 7397–7404 (2012) online
  • David Sulzer, Patrick Norman and Trond Saue, Atomic C6 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) 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) 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) online

2011

  • 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
  • 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 He2, Ne2, Ar2, Kr2, Xe2, Rn2 and Uuo2. 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 UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides. Phys. Chem. Chem. Phys. 13, 6249-6259 (2011) 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) 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 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) 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 UO22+ Ion: How Different are Single and Multireference Electron Correlation Methods?. J. Phys. Chem. A 113, 12504–12511 (2009) 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
  • 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) 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, 63Cu and 197Au 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 nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+). 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 NpO2+, NpO22+, and PuO22+. J. Chem. Phys. 125, 074301 (2006) 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+ nuclear ground state of the 197Au 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
  • 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 CHFClBrPhys. Rev. A, 71 (2005) 012103 http://dx.doi.org/10.1103/PhysRevA.71.012103
  • 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 PtH2. 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
  • 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-1→4p (π,σ)-2 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(CH3)3H. J. Chem. Phys. 112 (2000) 3493 http://dx.doi.org/10.1063/1.480504
  • 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 UO22+ and PuO22+ 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
  • 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
  • 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
publications.txt · Last modified: 2016/01/19 20:31 by hjaaj