Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

• Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations
• DOI: 10.1002/cphc.200700504 Static and Frequency-Dependent DipoleDipole
• Theor Chim Acta (1989)76:227-245 Theoretica ChimicaActa
• J. Phys. B: At. Mol. Opt. Phys. 32 (1999) R103R130. Printed in the UK PII: S0953-4075(99)93669-6 TOPICAL REVIEW
• JOURNAL OF PHYSICAL ORGANIC CHEMISTRY J. Phys. Org. Chem. 2004; 17: 913933
• The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems
• Theor Chim Acta (1992) 83:177 183 Theoretica ChimicaActa
• Molecular Physics Vol. 107, Nos. 2324, 1020 December 2009, 25372546
• MOLECULARPHYSICS,1995, VOL.85, NO. 3, 671-673 RESEARCH NOTE
• Frequency dependent hyperpolarizabilities of polyynes Michal Jaszuhski,a) Poul Jdrgensen, and Henrik Kochb)
• The augmented RoothaanHall method for optimizing HartreeFock and KohnSham density matrices
• Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies
• Linear-scaling symmetric square-root decomposition of the overlap matrix Branislav Jansk, Stinne Hst, Poul Jrgensen, and Jeppe Olsen
• 15 September 2000 Z .Chemical Physics Letters 327 2000 397403
• Variational and robust density fitting of four-center two-electron integrals in local metrics
• Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner
• Four-Component Relativistic KohnSham Theory TROND SAUE,1
• Linear response at the 4-component relativistic density-functional level: application to the
• Highly accurate ab initio computation of thermochemical data
• Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models
• Geometrical derivatives and magnetic properties in atomic-orbital density-based HartreeFock theory
• Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear
• Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2
• Excitation energies in density functional theory: An evaluation and a diagnostic test
• Calculation of electric dipole hypershieldings at the nuclei in the HellmannFeynman approximation
• J. Am. Chem. SOC.1992, 114, 4265-4268 4265 allyl alcohol vs that of acrolein). Alternatively, one could argue
• Range-dependent adiabatic connections A. M. Teale,1,a
• The accurate determination of molecular equilibrium structures Keld L. Bak
• Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities
• 3 January 1997 Chemical PhysicsLetters 264 (1997) 17-23
• Theor ChimActa (1988)73:55-65 9 Springer-Verlag1988
• Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics
• Vibrational corrections to indirect nuclear spinspin coupling constants calculated by density-functional theory
• Characterization of dihydrogen-bonded DHHA complexes on the basis of infrared and magnetic resonance spectroscopic parameters
• Molecular Physics Vol. 108, Nos. 1920, 1020 October 2010, 25792590
• 13 May 1994 Chemical Physics Letters 222 ( 1994) 263-266
• The trust-region self-consistent field method in KohnSham density-functional theory
• 1 August 1997 Chemical Physics Letters 274 (1997) 235-241
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. 41, 729-731 (1992) The Second-Order Energy Contribution from the
• Gradient Theory Trygve Helgaker
• An electronic Hamiltonian for origin independent calculations of magnetic Trygve Helgaker
• Abstract. The convergence properties of Gaussian orbitals are studied by considering a very simple system,
• 17 March 1995 CHEMICAL ELSEVIER Chemical Physics Letters 235 (1995) 47-52
• Gauge-origin independent magneto-optical activity within coupled cluster response theory
• Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Calculating spinspin coupling constants: A method for calculating indirect nu-
• Calculations of hydrogen-bond-transmitted indirect nuclear spinspin couplings: a comparison of
• Feature Article Electron Correlation: The Many-Body Problem
• ELSEVIER Journal of Molecular Structure(Theochem)388 (1996) 231-235 Full CI calculations of the magnetizability and rotational g factor of the
• 26 March 1999 Z .Chemical Physics Letters 302 1999 437446
• Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative
• Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spinspin coupling constants in C60
• Divergence in MllerPlesset theory: A simple explanation based on a two-state model
• 24 March 2000 Z .Chemical Physics Letters 319 2000 563568
• Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions
• Electric and magnetic properties of fullerenes Dan Jonsson, Patrick Norman, Kenneth Ruud,a)
• Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory
• 1April 1994 ChemicalPhysicsLetters220 (1994) 154-160
• ELSEVIER Chemical Physics 195 (1995) 157-169 Accurate magnetizabilities of the isoelectronic series Bell-, BH,
• Basis-set convergence of the molecular electric dipole moment Asger Halkier
• 17 March 2000 Z .Chemical Physics Letters 319 2000 287295
• DOI: 10.1002/cphc.200500339 The Equilibrium Structure of Ferrocene
• Computer Physics Communications 149 (2002) 110 www.elsevier.com/locate/cpc
• Polarization consistent basis sets. V. The elements SiCl Frank Jensena)
• A stepwise atomic, valence-molecular, and full-molecular optimisation of the HartreeFock/KohnSham energy
• J. Am. Chem. SOC.1994,116, 10135-10140 10135 Magnetizability of Hydrocarbons
• First-order one-electron properties in the integral-direct coupled cluster singles and doubles model
• Brill Academic Publishers P.O. Box 9000, 2300 PA Leiden,
• A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules
• Abstract. An algorithm is presented for the ecient evaluation of two types of one-center three-electron
• Erratum: "Density-functional and electron correlated study of five linear birefringences--Kerr, CottonMouton, Buckingham, Jones and
• Excited state structures and vibronic spectra of H, CO+, HDCO+, and D&O+ using molecular gradient and Hessian techniques
• Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals
• Sternheimer shieldings and EFG polarizabilities: a density-functional theory study
• The NMR indirect nuclear spinspin coupling constants for some small rigid hydrocarbons: molecular
• Nonperturbative ab initio calculations in strong magnetic fields using London orbitals
• Optical rotation studied by density-functional and coupled-cluster methods
• A ground-state-directed optimization scheme for the KohnSham energyw Stinne Hst,*a
• The effect of correlation on molecular magnetizabilities and rotational Kenneth Ruuda)
• Faraday Discuss., 1994,99, 121-129 Basis Set Convergenceand Correlation Effects in Vibrational
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• Theor Chim Acta (1995) 90:421-439 Theoretica ChimicaActa
• The Rotational g Tensor as a Benchmark for Density-Functional Theory Calculations of Molecular
• Downloaded 06 Jun 2003 to 129.242.5.30. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/jcpcr.jsp Downloaded 06 Jun 2003 to 129.242.5.30. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/jcp
• Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
• 28 January 2000 Z .Chemical Physics Letters 317 2000 116122
• J. Am. Chem. SOC.1987, 109, 2895-2901 2895 The Ground-State Potential Energy Surface of Diazene
• Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations
• Atomic Charges of the Water Molecule and the Water Dimer Per-Olof A strand,*, Kenneth Ruud,,| Kurt V. Mikkelsen, and Trygve Helgaker
• Large-scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene
• Nuclear shielding constants by density functional theory with gauge including atomic orbitals
• 10June 1994 ChemicalPhysicsLetters 223 ( 1994) 12-18
• This journal is c the Owner Societies 2011 Phys. Chem. Chem. Phys., 2011, 13, 26272651 2627 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 26272651
• The geminal basis in explicitly correlated wave functions Sebastian Hfener a
• Solvent Effects on the NMR Parameters of H S and HCN2
• Spinspin coupling tensors by density-functional linear response theory Perttu Lanttoa)
• Theoretical Studies of Nuclear Magnetic Resonance Parameters for the Proton-Exchange Pathways in Porphyrin and Porphycene
• Spin Orbit and Correlation Effects in ( )Platinum Hydride PtH
• Gauge-origin independent multiconfigurational self-consistent-field theory for vibrational circular dichroism
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL XXI.939-940 (1982) Simple Derivation of the Potential Energy Gradientfor an Arbitrary
• Robust and Reliable Multilevel Minimization of the Kohn-Sham Energy
• Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity
• The accuracy of ab initio molecular geometries for systems containing second-row atoms
• Chemical accuracy from `Coulomb hole' extrapolated molecular quantum-mechanical calculationsq
• The CC3 model: An iterative coupled cluster approach including connected triples
• Molecular Physics Vol. 106, No. 20, 20 October 2008, 23572365
• Abstract. Hylleraas' paper on the ground state of the helium atom represents the rst ab initio calculation on
• Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response
• Interconversion of diborane (4) isomers John F. Stanton, Jijrgen Gauss, and Rodney J. Bartlett
• 6 June 1997 Chemical Physics Letters 271 (1997) 163-166
• REGULAR ARTICLE Relativistic four-component calculations of Buckingham
• _ OF THE CONFIGURATION-INTERACIIO~ ENERGY --_-r ) Jack SIMONS
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• J. Phys. Chem. 1988, 92, 3029-3033 Gaussian Basis Sets for High-Quality ab Initio Calculations
• Downloaded 06 Jun 2003 to 129.242.5.30. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/jcpcr.jsp Downloaded 06 Jun 2003 to 129.242.5.30. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/jcp
• Downloaded 06 Jun 2003 to 129.242.5.30. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/jcpcr.jsp Downloaded 06 Jun 2003 to 129.242.5.30. Redistribution subject to AIP license or copyright, see http://ojps.aip.org/jcpo/jcp
• Theor ChimActa (1989) 75:111-127 (~)Springer-Verlag1989
• Volume 162,number 43 CHEMICAL PHYSICS LETTERS 20 October 1989 ACCURATE CALCULATIONS OF THE DYNAMIC DIPOLE POLARIZABILITY OF N2.
• Volume 173,number 2,3 CHEMICAL PHYSICS LETTERS 5October1990 Integration of the classical equations of motion
• Spin-orbit coupling constants in a multiconfiguration linear response approach
• Indirect nuclear spin-spin coupling constants from multiconfiguration linear response theory
• Volume191,number6 CHEMICALPHYSICSLETTERS 17April 1992 The magnetic hyperpolarizability anisotropy of the neon atom
• Spin polarization in restricted electronic structure theory: Multiconfiguration self-consistent-field calculations of hyperfine
• First-order nonadiabatic coupling matrix elements from multiconfigurational self-consistent-field response theory
• Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde
• Direct atomic orbital based self-consistent-field calculations of nonlinear molecular properties. Application to the frequency dependent
• Volume209,number 3 CHEMICALPHYSICSLETTERS 2July 1993 The nuclear spin-spin coupling in N2 and CO
• Hartree-Fock limit magnetizabilities from London orbitals Kenneth Ruud and Ttygve Helgaker
• Theor Chim Acta (1993)87:19-28 Theoretica ChimicaActa
• 12August 1994 Chemical Physics Letters 226 ( 1994) I-10
• 30 September 1994 Chemical Physics Letters 228 (1994) 233-238
• Multiconfigurational self-consistent field calculations of nuclear magnetic resonance indirect spin-spin coupling constants
• Faraday Discuss., 1994,99, 165-180 Vibrational Raman Optical Activity Calculationsusing London
• Theor Chim Acta (1995) 90:441-458 Theoretica ChimicaActa
• Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear
• 8 September1995 ChemicalPhysicsLetters243 (1995)144-150
• The integral-direct coupled cluster singles and doubles model Henrik Kocha)
• 26 April 1996 Chemical Physics Letters 253 (1996) 1-7
• 10 May 1996 Chemical Physics Letters 253 (1996) 443-447
• The molecular structure of ferrocene Henrik Koch and Poul Jo"rgensen
• Molecular Physics, 1996, Vol. 88, No. 4, 931947 MCSCF calculations of hypermagnetizabilities and nuclear shielding
• MAGNETIC RESONANCE IN CHEMISTRY, VOL. 34, 646-649 (1996) Ab Znitio Studies of the [AX] Spin Systems of cis-
• Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O+ + NH3 f NH4
• Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution
• 13 December 1996 ChemicalPhysicsLetters 263 (1996) 530-539
• The prediction of molecular equilibrium structures by the standard electronic wave functions
• MOLECULAR PHYSICS, 1997, VOL. 91, NO. 5, 881889 Ab initio calculation of the NMR shielding and indirect spinspin
• MOLECULAR PHYSICS, 1997, VOL. 91, NO. 5, 937950 Principles of direct 4-component relativistic SCF: application to
• Basis-set convergence of correlated calculations on water Trygve Helgaker and Wim Klopper
• The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model
• MOLECULAR PHYSICS, 1997, VOL. 92, NO. 1, 8996 Electric and magnetic properties of the nitroethene molecule
• Abstract. A systematic, high-level ab initio investigation of the water dimer has been performed. The oxygen-
• Extensive relativistic calculations on the palladium hydride molecule Merethe Sjo"voll, Hilde Fagerli, Odd Gropen, and Jan Almlofa)
• The CottonMouton effect of liquid water. Part II: The semi-continuum Kenneth Ruuda)
• Solvent effects on nuclear shieldings and spinspin couplings of hydrogen selenide
• Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
• Abstract. The convergence of NMR indirect spin-spin coupling constants with the extension of the basis set is
• Abstract. Results obtained from nonrelativistic elec-tronic structure calculations using nite Gaussian basis
• Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new 17
• 4 December 1998 Z .Chemical Physics Letters 297 1998 467474
• Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin-Spin Coupling Constants
• Basis set convergence of the interaction energy of hydrogen-bonded complexes
• Accurate molecular geometries of the protonated water dimer Alexander A. Auer,a Trygve Helgaker"b and Wim Klopper*c
• Research: Science and Education 1076 Journal of Chemical Education Vol. 77 No. 8 August 2000 JChemEd.chem.wisc.edu
• Analytical calculation of nuclear magnetic resonance indirect spinspin coupling constants at the generalized gradient approximation and
• Basis-Set Completeness Profiles in Two Dimensions ALEXANDER A. AUER,1
• Abstract. The second-order correlation energy of MllerPlesset perturbation theory is computed for the
• Molecular equilibrium structures from experimental rotational constants and calculated vibrationrotation interaction constants
• The efficient optimization of molecular geometries using redundant internal coordinates
• Density-functional theory of linear and nonlinear time-dependent molecular properties
• Publisher's Note: ``A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD,,T... gradients''
• Int. J. Mol. Sci. 2003, 4, 143-157 International Journal of
• Calculations of two-photon absorption cross sections by means of density-functional theory
• Density functional theory of nonlinear triplet response properties with applications to phosphorescence
• Density functional theory calculation of electronic circular dichroism using London orbitals
• Potential Energy and Spin-Spin Coupling Constants Surface of Glycolaldehyde Tomasz Ratajczyk, Magdalena Pecul,* and Joanna Sadlej
• WILEY-VCH Khn & Weyh Satz und Medien M. Kaupp Freiburg
• Conformational Effects on the Optical Rotation of Alanine and Proline Magdalena Pecul,*,,, Kenneth Ruud, Antonio Rizzo, and Trygve Helgaker|
• The trust-region self-consistent field method: Towards a black-box optimization in HartreeFock and KohnSham theories
• MAGNETIC RESONANCE IN CHEMISTRY Magn. Reson. Chem. 2004; 42: S117S127
• INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS B: ATOMIC, MOLECULAR AND OPTICAL PHYSICS J. Phys. B: At. Mol. Opt. Phys. 37 (2004) 37533763 PII: S0953-4075(04)82115-1
• A comparison of polarization and bond functions for density functional calculations
• A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilitiesk
• Atmospheric Chemistry of CHF2CHO: Study of the IR and UV-Vis Absorption Cross Sections, Photolysis, and OH-, Cl-, and NO3-Initiated Oxidation
• Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase
• A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
• Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory
• Assessment of a Coulomb-attenuated exchangecorrelation energy Michael J. G. Peach,a
• The magnetizability, rotational g tensor and quadrupole moment of the boron trihalides
• Rotational g Tensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized
• Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of pushpull phenylpolyenes
• A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory
• Linear-scaling implementation of molecular electronic self-consistent field theory
• Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations
• Explicit Electron Correlation by a Combined Use of Gaussian-Type Orbitals and Gaussian-Type Geminals
• Supplementary Information for : Excitation Energies in Density Functional Theory
• Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable
• The quantum-chemical calculation of NMR indirect spinspin coupling constants Trygve Helgaker a,*, Michal Jaszun ski b
• Molecular Physics Vol. 106, Nos. 1618, 20 August20 September 2008, 21072143
• Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules
• Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory
• Accurate calculation and modeling of the adiabatic connection in density functional theory
• Published: March 02, 2011 r 2011 American Chemical Society 2308 dx.doi.org/10.1021/jp109428g |J. Phys. Chem. A 2011, 115, 23082315
• Author's personal copy Spin flipping in ring-coupled-cluster-doubles theory
• Choice of exchange-correlation functional for computing NMR indirect spinspin coupling constants
• An efficient density-functional-theory force evaluation for large molecular systems
• Physica Scripta. Vol. 46,354-356, 1992. The Hydrogen Atom in Crossed Static Electromagnetic and
• Chemical Physics 172 ( 1993) 13-20 North-Holland
• Publications, Trygve Helgaker 1. T. U. Helgaker,
• Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave functionbasis set calculations
• A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians
• Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O
• GIAO shielding constants and indirect spinspin coupling constants: performance of density functional methods
• A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD,,T... gradients
• MOLECULAR PHYSICS, 1999, VOL. 96, NO. 4, 653671 The calculation of molecular geometrical properties in the
• Volume 204, number 5.6 CHEMICAL,PHYSICS LETTERS 26 March 1993 Nuclear magnetic shielding tensor for the ethylenic carbon atom
• Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances
• Multiconfigurational self-consistent field calculations of nuclear shieldin& using London atomic orbitals
• Second-order MllerPlesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory
• Rovibrationally averaged magnetizability, rotational g factor, and indirect spinspin coupling of the hydrogen fluoride molecule
• Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function
• Quadratic Response Functions in a Second-Order Polarization Propagator Framework Jeppe Olsen and Poul Jrgensen*
• Maps of current density using density-functional methods A. Soncini,1,a
• ORGANIC MASS SPECTROMETRY, VOL. 28, 1262-1269 (1993) Mechanism, Energetics, Kinetics and Dynamics of
• 30 December 1994 ELSEVIER Chemical Physics Letters 231 ( 1994) 387-394
• Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets
• Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals
• A closed-shell coupled-cluster treatment of the BreitPauli first-order relativistic energy correction
• Volume 83, number 1 CHEMICAL PKYSICS LEZTERS 1 October 1981 BASIS SET CONSIDERATIONS FOR THE CALCULA TION OF GRADIENTS
• Theor Chim Acta (1994) 89:157-168 Theoretica Chimica Acta
• HartreeFock and KohnSham atomic-orbital based time-dependent response theory
• Perturbation-dependent atomic orbitals for the calculation of spin-rotation constants and rotational g tensors
• Coupled-cluster connected-quadruples corrections to atomization energies
• Abstract. Multiple basis sets are used in calculations of perturbational corrections for triples replacements in the
• Parity-violating interaction in H2O2 calculated from density-functional theory
• INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL. XXVI, 275-291 (1984) A Second-Quantization Approach to the Analytical
• Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
• A Theoretical Study on Hydrogen Transport Mechanism in SrTio3
• The scientific case for eInfrastructure in Norway
• Advanced Review Multi-electron integrals
• THE JOURNAL OF CHEMICAL PHYSICS 135, 194109 (2011) Dispersion interactions in density-functional theory
• A Theoretical Study on Hydrogen Transport Mechanism in SrTio3
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• Number 3 : 2011 The Norwegian metacenter for computational science
• Advanced Review Multi-electron integrals
• Published: January 11, 2012 r 2012 American Chemical Society 543 dx.doi.org/10.1021/cr2002239 |Chem. Rev. 2012, 112, 543631
• Calculation of the two-electron Darwin term using explicitly correlated wave functions