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Lista de obras de Trygve Helgaker

33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale.

artículo científico publicado en 2013

A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients

article published in 2003

A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields

artículo científico publicado en 2012

A closed-shell coupled-cluster treatment of the Breit–Pauli first-order relativistic energy correction

scientific article published on 01 October 2004

A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

article published in 2005

A comparison of polarization and bond functions for density functional calculations

A computational quantum-mechanical model of a molecular magnetic trap

scientific article published on 01 December 2018

A computational study of some electric and magnetic properties of gaseous BF3 and BCl3

scientific article published on 01 September 2005

A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model

A gradient extremal walking algorithm

A ground-state-directed optimization scheme for the Kohn–Sham energy

artículo científico publicado en 2008

A multiconfigurational self‐consistent reaction‐field method

A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules

A numerically stable orbital connection for the calculation of analytical Hessians using perturbation-dependent basis sets

article published in 1995

A numerically stable procedure for calculating M�ller-Plesset energy derivatives, derived using the theory of Lagrangians

A second-quantization approach to the analytical evaluation of response properties for perturbation-dependent basis sets

article by Trygve Ulf Helgaker & Jan Almlöf published August 1984 in International Journal of Quantum Chemistry

A second-quantization framework for the unified treatment of relativistic and nonrelativistic molecular perturbations by response theory

artículo científico publicado en 2006

A stepwise atomic, valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy

artículo científico publicado en 2009

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models

A theoretical study on hydrogen transport mechanism in SrTio3 perovskite

A theoretical study on the hydrogen transport mechanism in SrTiO3perovskite. II. Scandium doping at titanium site

scholarly article by Taku Onishi & Trygve Ulf Helgaker published 29 March 2012 in International Journal of Quantum Chemistry

A tribute to Jan Erik Almlöf

A unified scheme for the calculation of differentiated and undifferentiated molecular integrals over solid-harmonic Gaussians

artículo científico publicado en 2007

Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

artículo científico publicado en 1999

Ab Initio Studies of the [AX]2 Spin Systems ofcis- andtrans-N2F2

Ab initio

Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals

Ab initio calculation of the NMR shielding and indirect spin-spin coupling constants of fluoroethylene

Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene

Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations

article by Keld L. Bak et al published June 2000 in Journal of Chemical Physics

Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations

Accurate calculation and modeling of the adiabatic connection in density functional theory

scientific article published on 01 April 2010

Accurate calculations of the dynamic dipole polarizability of N2. A multiconfigurational linear response study using restricted active space (RAS) wavefunctions

Accurate magnetizabilities of the isoelectronic series BeH−, BH, and CH+. The MCSCF-GIAO approach

article published in 1995

Accurate molecular geometries of the protonated water dimer

Accurate quantum-chemical calculations using Gaussian-type geminal and Gaussian-type orbital basis sets: applications to atoms and diatomics

artículo científico publicado en 2007

Alternative Representations of the Correlation Energy in Density-Functional Theory: A Kinetic-Energy Based Adiabatic Connection

Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory

artículo científico publicado en 2013

An ab initio investigation of the potential energy function and rotation—vibration energies of H2O·Na+

article

An ab initio nuclear magnetic resonance spectrum of vinyllithium

An efficient density-functional-theory force evaluation for large molecular systems

artículo científico publicado en 2010

An electronic Hamiltonian for origin independent calculations of magnetic properties

Analytic cubic and quartic force fields using density-functional theory

artículo científico publicado en 2014

Analytical GIAO and hybrid-basis integral derivatives: application to geometry optimization of molecules in strong magnetic fields

artículo científico publicado en 2012

Analytical calculation of MCSCF dipole‐moment derivatives

Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory

Analyzing Magnetically Induced Currents in Molecular Systems Using Current-Density-Functional Theory

scientific article published on 10 February 2020

Apriori calculation of molecular properties to chemical accuracy

Assessment of a Coulomb-attenuated exchange-correlation energy functional

artículo científico publicado en 2005

Assessment of theoretical methods for the determination of the mechanochemical strength of covalent bonds

Atmospheric Chemistry of CHF2CHO: Study of the IR and UV−Vis Absorption Cross Sections, Photolysis, and OH-, Cl-, and NO3-Initiated Oxidation

artículo científico publicado en 2005

Atomic Charges of the Water Molecule and the Water Dimer

Attractive electron-electron interactions within robust local fitting approximations

artículo científico publicado en 2013

Automated calculation of fundamental frequencies: Application to AlH3 using the coupled-cluster singles-and-doubles with perturbative triples method

Basis set considerations for the calculation of gradients in the lcao formalism

Basis set convergence and correlation effects in vibrational circular dichroism calculations using London atomic orbitals

Basis set convergence of atomic axial tensors obtained from self‐consistent field calculations using London atomic orbitals

Basis set convergence of the interaction energy of hydrogen-bonded complexes

Basis-set convergence in correlated calculations on Ne, N2, and H2O

Basis-set convergence of correlated calculations on water

Basis-set convergence of the energy in molecular Hartree–Fock calculations

Basis-set convergence of the molecular electric dipole moment

Basis-set convergence of the two-electron Darwin term

article published in 2000

Basis-set dependence of nuclear spin-spin coupling constants

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations

artículo científico publicado en 2013

Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations

artículo científico publicado en 2009

Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory

artículo científico publicado en 2006

Bethe-Salpeter correlation energies of atoms and molecules

Bonding in the helium dimer in strong magnetic fields: the role of spin and angular momentum

artículo científico publicado en 2020

CCSDT calculations of molecular equilibrium geometries

Calculating excitation energies by extrapolation along adiabatic connections ⬇️

Calculation of electric dipole hypershieldings at the nuclei in the Hellmann-Feynman approximation

artículo científico publicado en 2004

Calculation of the two-electron Darwin term using explicitly correlated wave functions

Calculations of hydrogen-bond-transmitted indirect nuclear spin–spin couplings: a comparison of density-functional and ab initio methods

Calculations of two-photon absorption cross sections by means of density-functional theory

Calculations of two-photon charge-transfer excitations using Coulomb-attenuated density-functional theory

artículo científico publicado en 2005

Challenges for large scale simulation: general discussion

scientific article published on 23 November 2020

Characterization of dihydrogen-bonded D–H⋯H–A complexes on the basis of infrared and magnetic resonance spectroscopic parameters

Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.

artículo científico publicado en 2014

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

article published in 2001

Choice of basic variables in current-density-functional theory

Choice of exchange-correlation functional for computing NMR indirect spin–spin coupling constants

Communication: Analytic gradients in the random-phase approximation

artículo científico publicado en 2013

Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method

artículo científico publicado en 2016

Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(−γr122)

Configuration-interaction energy derivatives in a fully variational formulation

Conformational Effects on the Optical Rotation of Alanine and Proline

Connections between variation principles at the interface of wave-function and density-functional theories

artículo científico publicado en 2017

Cotton-Mouton effect and shielding polarizabilities of ethylene: An MCSCF study

article published in 1997

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N2, F2, and CO

scientific article published on 01 September 2004

Coupled-cluster connected-quadruples corrections to atomization energies

Coupled-cluster singles, doubles and triples (CCSDT) calculations of atomization energies

Coupled-cluster theory for atoms and molecules in strong magnetic fields ⬇️

artículo científico publicado en 2015

Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals

artículo científico publicado en 2015

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

artículo científico publicado en 2020

Density functional theory calculation of electronic circular dichroism using London orbitals

Density functional theory of nonlinear triplet response properties with applications to phosphorescence

Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin−Spin Coupling Constants ofo-Benzyne

artículo científico publicado en 2007

Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20

Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets

artículo científico publicado en 2004

Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin—spin coupling constants in C60

Density-functional theory calculations of optical rotatory dispersion in the nonresonant and resonant frequency regions

artículo científico publicado en 2004

Density-functional theory of linear and nonlinear time-dependent molecular properties

Density-functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

artículo científico publicado en 2005

Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution

article by Lara Ferrighi et al published July 2006 in Chemical Physics Letters

Differentiable but exact formulation of density-functional theory

scientific article published on 01 May 2014

Direct optimization of the AO density matrix in Hartree–Fock and Kohn–Sham theories

Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner

Direct perturbation theory of magnetic properties and relativistic corrections for the point nuclear and Gaussian nuclear models

Dispersion interactions in density-functional theory: An adiabatic-connection analysis

scientific article published on 01 November 2011

Divergence in Møller–Plesset theory: A simple explanation based on a two-state model

Dynamics of the reaction CH2OH+ .fwdarw. CHO+ + H2. Translational energy release from ab initio trajectory calculations

scientific article published in 1992

Effect of the Crystalline Environment on Molecular Geometries -- an ab initio Study of Cyanamide

Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies

artículo científico publicado en 2008

Efficient evaluation of one-center three-electron Gaussian integrals

Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes

article by P. Norman et al published April 1996 in Chemical Physics Letters

Electric and magnetic properties of fullerenes

article published in 1998

Electric and magnetic properties of the nitroethene molecule

Electric field dependence of magnetic properties: Multiconfigurational self‐consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O

Electric field gradient, generalized Sternheimer shieldings and electric field gradient polarizabilities by multiconfigurational SCF response

Electron correlation: the many-body problem at the heart of chemistry

artículo científico publicado en 2007

Electron localisation function in current-density-functional theory

Electronic circular dichroism of disulphide bridge: Ab initio quantum-chemical calculations

artículo científico publicado en 2007

Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O++ NH3→ NH4++ H2O

article

Erratum: “Density-functional and electron correlated study of five linear birefringences—Kerr, Cotton–Mouton, Buckingham, Jones and magnetoelectric—in gaseous benzene” [J. Chem. Phys. 121, 8814 (2004)]; “Density-functional study of electr

scholarly article published in Journal of Chemical Physics

Excitation energies along a range-separated adiabatic connection ⬇️

artículo científico publicado en 2014

Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O

article published in 1990

Excitation energies in density functional theory: An evaluation and a diagnostic test

artículo científico publicado en 2008

Excited state structures and vibronic spectra of H2CO+, HDCO+, and D2CO+ using molecular gradient and Hessian techniques

Excited states from range-separated density-functional perturbation theory

Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

artículo científico publicado en 2017

Extensive relativistic calculations on the palladium hydride molecule

artículo científico publicado en 1997

Extrapolation to the limit of a complete basis set for electronic structure calculations on the N 2 molecule

article by Wim Klopper & Trygve Ulf Helgaker published 29 July 1998 in Theoretical Chemistry Accounts

FemEx-female excellence in theoretical and computational chemistry

FermionN-representability for prescribed density and paramagnetic current density

First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

artículo científico publicado en 2020

First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

article by Asger Halkier et al published 15 July 1997 in Journal of Chemical Physics

First-order relativistic corrections to response properties: the hyperpolarizability of the Ne atom

First‐order nonadiabatic coupling matrix elements from multiconfigurational self‐consistent‐field response theory

Foreword

Foreword

Foreword

Foreword for special issue of Molecular Physics in honour of Andreas Savin

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations.

artículo científico publicado en 2019

Four-component relativistic Kohn-Sham theory

artículo científico publicado en 2002

Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory

artículo científico publicado en 2015

Frequency‐dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2

article published in 1994

GIAO shielding constants and indirect spin–spin coupling constants: performance of density functional methods

article published in 2004

GW quasiparticle energies of atoms in strong magnetic fields

artículo científico publicado en 2019

Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity

Gauge-origin independent magneto-optical activity within coupled cluster response theory

Gauge‐origin independent multiconfigurational self‐consistent‐field theory for vibrational circular dichroism

article

Gaussian basis sets for high-quality ab initio calculations

Generalized Kohn-Sham iteration on Banach spaces

Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules

Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree–Fock theory

Geometry of the magic number H+(H2O)21 water cluster by proxy

scientific article published on 01 February 2015

Ground-state densities from the Rayleigh–Ritz variation principle and from density-functional theory

artículo científico publicado en 2015

Ground-state potential energy surface of diazene

artículo científico publicado en 1987

Hartree-Fock and Kohn-Sham time-dependent response theory in a second-quantization atomic-orbital formalism suitable for linear scaling

artículo científico publicado en 2008

Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory

Hartree–Fock limit magnetizabilities from London orbitals

article published in 1993

Higher molecular-deformation derivatives of the configuration-interaction energy

Highly accurate calculations of molecular electronic structure

Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory

Indirect nuclear spin–spin coupling constants from multiconfiguration linear response theory

Influence of External Force on Properties and Reactivity of Disulfide Bonds

artículo científico publicado en 2011

Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale Born-Oppenheimer direct dynamics

artículo científico publicado en 2012

Integral direct calculation of CC2 excitation energies: singlet excited states of benzene

Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties

Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation

Interconversion of diborane (4) isomers

Internal-to-Cartesian back transformation of molecular geometry steps using high-order geometric derivatives

artículo científico publicado en 2013

Kohn-Sham Theory with Paramagnetic Currents: Compatibility and Functional Differentiability

scientific article published on 11 June 2019

Large scale random phase calculations for direct self-consistent field wavefunctions

Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene

Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH2

article published in 2005

Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems

artículo científico publicado en 2004

Linear-scaling implementation of molecular electronic self-consistent field theory

artículo científico publicado en 2007

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

artículo científico publicado en 2007

Linear-scaling symmetric square-root decomposition of the overlap matrix

artículo científico publicado en 2007

Long-range effects of interatomic interactions on NMR shielding constants

Lutosław Wolniewicz (1930–2020)

MCSCF calculations of Verdet constants

article published in 1994

MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4

MCSCF calculations of hypermagnetizabilities and nuclear shielding polarizabilities of CO and CH4

MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals

MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2

Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection.

artículo científico publicado en 2017

Magnetizabilities and Nuclear Shielding Constants of the Fluoromethanes in the Gas Phase and Solution

Magnetizability and nuclear shielding constants of solvated water

Magnetizability of Hydrocarbons

scientific article published in 1994

Maps of current density using density-functional methods.

artículo científico publicado en 2008

Mechanism, energetics, kinetics and dynamics of the reaction C2H6+˙ → C2H4+˙ + H2

scholarly article by Svein Magne Bråten et al published October 1993 in Journal of Mass Spectrometry

Mechanochemistry: the effect of dynamics

artículo científico publicado en 2014

Models of fragmentations induced by electron attachment to protonated peptides

artículo científico publicado en 2004

Molecular Electronic-Structure Theory

artículo científico publicado en 2000

Molecular Hessians for large‐scale MCSCF wave functions

Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants

article

Molecular polarizabilities and magnetizabilities

Molecular properties in the Tamm–Dancoff approximation: indirect nuclear spin–spin coupling constants

Molecular wave functions and properties calculated using floating Gaussian orbitals

Multi-electron integrals

Multiconfigurational quadratic response functions for singlet and triplet perturbations: The phosphorescence lifetime of formaldehyde

Multiconfigurational self‐consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants

Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals

Multiple basis sets in calculations of triples corrections in coupled-cluster theory

NMR Shielding Tensors and Indirect Spin-Spin Coupling Tensors in HCN, HNC, CH3CN, and Ch3NC Molecules

NMR properties of N3−. A comparison of theory and experiment

article published in 1995

New approaches to study excited states in density functional theory: general discussion

artículo científico publicado en 2020

New density-functional approximations and beyond: general discussion

scientific article published on 24 November 2020

Non-Born–Oppenheimer calculations of the HD molecule in a strong magnetic field

Non-perturbative calculation of molecular magnetic properties within current-density functional theory.

artículo científico publicado en 2014

Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules

artículo científico publicado en 2009

Nonperturbative ab initio calculations in strong magnetic fields using London orbitals

artículo científico publicado en 2008

Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene

Nuclear shielding constants by density functional theory with gauge including atomic orbitals

Nuclei-selected atomic-orbital response-theory formulation for the calculation of NMR shielding tensors using density-fitting

artículo científico publicado en 2016

On the evaluation of derivatives of Gaussian integrals

Optical rotation studied by density-functional and coupled-cluster methods

Orbital connections for perturbation-dependent basis sets

Orbital connections for perturbation-dependent basis sets

Parity-violating interaction in H2O2 calculated from density-functional theory

Perspective on "Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium"

Perturbation‐dependent atomic orbitals for the calculation of spin‐rotation constants and rotational g tensors

article published in 1996

Polarization consistent basis sets. V. The elements Si–Cl

scientific article published on 01 August 2004

Potential Energy and Spin−Spin Coupling Constants Surface of Glycolaldehyde

Principles of direct 4-component relativistic SCF: application to caesium auride

Publisher’s Note: “A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients” [J. Chem. Phys. 118, 2985 (2003)]

Quadratic response functions in a second-order polarization propagator framework.

artículo científico publicado en 2005

Quantitative quantum chemistry

scholarly article by Trygve Ulf Helgaker et al published 20 August 2008 in Molecular Physics

Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains

artículo científico publicado en 1995

Range-dependent adiabatic connections

Range-dependent adiabatic connections

artículo científico publicado en 2010

Recent advances in wave function-based methods of molecular-property calculations

artículo científico publicado en 2012

Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals

Revealing the exotic structure of molecules in strong magnetic fields

artículo científico publicado en 2022

Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method

artículo científico publicado en 2020

Robust and Reliable Multilevel Minimization of the Kohn-Sham Energy

artículo científico publicado en 2009

RotationalgTensors Calculated Using Hybrid Exchange-Correlation Functionals with the Optimized Effective Potential Approach

artículo científico publicado en 2006

Rovibrational effects, temperature dependence, and isotope effects on the nuclear shielding tensors of water: A new 17O absolute shielding scale

SCF calculations of the NMR shielding tensor for the ethylenic carbon atom in C3Cl4

Second-order Møller-Plesset calculations on the water molecule using Gaussian-type orbital and Gaussian-type geminal theory

artículo científico publicado en 2008

Second-order Møller-Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals

Should Gaseous BF3 and SiF4 Be Described as Ionic Compounds?

article by Arne Haaland et al published August 2000 in Journal of Chemical Education

Simple derivation of the potential energy gradient for an arbitrary electronic wave function

Software news and updates. Basis-set completeness profiles in two dimensions

artículo científico publicado en 2002

Solvent effects on the NMR parameters of H2S and HCN

Spin flipping in ring-coupled-cluster-doubles theory

Spin polarization in restricted electronic structure theory: Multiconfiguration self‐consistent‐field calculations of hyperfine coupling constants

Spin–orbit and correlation effects in platinum hydride (PtH)

Spin–orbit coupling constants in a multiconfiguration linear response approach

Spin–spin coupling constants and triplet instabilities in Kohn–Sham theory

Spin–spin coupling tensors by density-functional linear response theory

Static and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study

artículo científico publicado en 2008

Sternheimer shieldings and EFG polarizabilities: a density-functional theory study

Strong correlation in density functional theory: general discussion

artículo científico publicado en 2020

Structural and Electronic Properties of Polyacetylene and Polyyne from Hybrid and Coulomb-Attenuated Density Functionals

scientific article published on 27 October 2007

Systematic determination of MCSCF equilibrium and transition structures and reaction paths

The CC3 model: An iterative coupled cluster approach including connected triples

article

The Calculation of Indirect Nuclear Spin-Spin Coupling Constants in Large Molecules

artículo científico publicado en 2004

The Cotton-Mouton effect of liquid water. Part I: The dielectric continuum model

The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model

The Dalton quantum chemistry program system

artículo científico publicado en 2014

The Hartree–Fock magnetizability of C60

The Molecular Structures of Dimethyl-, Diethyl- and Dipropylzinc Determined by Gas Phase Electron Diffraction. Normal Coordinate Analysis and ab initio Molecular Orbital Calculations on Dimethylzinc

article

The NMR indirect nuclear spin–spin coupling constant of the HD molecule

The NMR indirect nuclear spin–spin coupling constants for some small rigid hydrocarbons: molecular equilibrium values and vibrational corrections

article

The Rotational g Tensor as a Benchmark for Ab Initio Molecular Property Calculations

The RotationalgTensor as a Benchmark for Density-Functional Theory Calculations of Molecular Magnetic Properties

scientific article published on 01 September 2005

The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results

scientific article published in 2003

The Vegard-Kaplan band and the phosphorescent decay of N2

The ab initio calculation of molecular electric, magnetic and geometric properties

artículo científico publicado en 2010

The accuracy of ab initio molecular geometries for systems containing second-row atoms

artículo científico publicado en 2005

The accuracy of molecular dipole moments in standard electronic structure calculations

article by Keld L Bak et al published March 2000 in Chemical Physics Letters

The accuracy of the Gaussian-and-finite-element-Coulomb (GFC) method for the calculation of Coulomb integrals ⬇️

artículo científico publicado el 7 de agosto de 2013

The accurate determination of molecular equilibrium structures

The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices

artículo científico publicado en 2008

The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems

artículo científico publicado en 2009

The calculation of molecular geometrical properties in the Hellmann-Feynman approximation

The calculation of molecular geometrical properties in the Hellmann—Feynman approximation

The effect of correlation on molecular magnetizabilities and rotational g tensors

The efficient optimization of molecular geometries using redundant internal coordinates

The equilibrium structure of ferrocene

artículo científico publicado en 2006

The expansion of hydrogen states in Gaussian orbitals

The geminal basis in explicitly correlated wave functions

The hydrogen atom in crossed static electromagnetic and non-resonant laser fields

article published in 1992

The importance of current contributions to shielding constants in density-functional theory

artículo científico publicado en 2015

The integral‐direct coupled cluster singles and doubles model

The magnetic hyperpolarizability anisotropy of the neon atom

scholarly article by Michał Jaszuński et al published April 1992 in Chemical Physics Letters

The magnetizability anisotropy and rotational g factor of deuterium hydride and the deuterium molecule

The magnetizability, rotational g tensor, and quadrupole moment of PF3 revisited

The magnetizability, rotationalgtensor and quadrupole moment of the boron trihalides

The molecular structure of ferrocene

The nuclear spin—spin coupling in N2 and CO

The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons

artículo científico publicado en 2004

The prediction of molecular equilibrium structures by the standard electronic wave functions

article by Trygve Ulf Helgaker et al published 15 April 1997 in Journal of Chemical Physics

The quantum-chemical calculation of NMR indirect spin–spin coupling constants

article published in 2008

The second-order energy contribution from the spin-orbit interaction operator to the potential energy curve of Cr2

article by Olav Vahtras et al published 5 March 1992 in International Journal of Quantum Chemistry

The trust-region self-consistent field method in Kohn-Sham density-functional theory

artículo científico publicado en 2005

The trust-region self-consistent field method: Towards a black-box optimization in Hartree–Fock and Kohn–Sham theories

scientific article published on 01 July 2004

Theoretical Studies of Nuclear Magnetic Resonance Parameters for the Proton-Exchange Pathways in Porphyrin and Porphycene

artículo científico publicado en 2005

Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals

Transition-state optimizations by trust-region image minimization

article by Trygve Ulf Helgaker published August 1991 in Chemical Physics Letters

Translation and Rotational Symmetries of Molecular Geometrical Derivatives

article published in 1988

Uniform magnetic fields in density-functional theory.

artículo científico publicado en 2018

Use of Density Functional Theory Orbitals in the GVVPT2 Variant of Second-Order Multistate Multireference Perturbation Theory

Variational and robust density fitting of four-center two-electron integrals in local metrics

artículo científico publicado en 2008

Vibrational Raman optical activity calculations using London atomic orbitals

Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory

article

Vibrationally averaged magnetizabilities and rotational g tensors of the water molecule

Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H[sub 2]O

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