P. Jørgensen

发表

Passing the one-billion limit in full configuration-interaction (FCI) calculations

J. Olsen, P. Jørgensen, J. Simons, 1990 .

Walking on potential energy surfaces

P. Jørgensen, J. Simons, Hugh S. Taylor, 1983 .

A gradient extremal walking algorithm

P. Jørgensen, T. Helgaker, H. J. A. Jensen, 1988 .

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

J. Olsen, P. Jørgensen, T. Helgaker, 2007, The Journal of chemical physics.

Optimization and Characterization of a Multiconfigurational Self‐Consistent Field (MCSCF) State

Jeppe Olsen, Poul Jørgensen, Danny L. Yeager, 2007 .

Molecular Electronic-Structure Theory: Helgaker/Molecular Electronic-Structure Theory

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 2000 .

Molecular electronic-structure theory

J. Olsen, P. Jørgensen, T. Helgaker, 2000 .

Solution of the large matrix equations which occur in response theory

J. Olsen, P. Jørgensen, H. Jørgen, 1988 .

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

DALTON2011 Program Manual

J. Olsen, P. Jørgensen, R. Cimiraglia, 2011 .

An efficient algorithm for solving nonlinear equations with a minimal number of trial vectors: applications to atomic-orbital based coupled-cluster theory.

J. Olsen, P. Jørgensen, M. Ziółkowski, 2008, The Journal of chemical physics.

Molecular response properties from a Hermitian eigenvalue equation for a time-periodic Hamiltonian.

J. Olsen, P. Jørgensen, F. Pawłowski, 2015, The Journal of chemical physics.

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

Trygve Helgaker, Kenneth Ruud, Sonia Coriani, 2012, Chemical reviews.

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

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 2001 .

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

J. Olsen, P. Jørgensen, K. Ruud, 1995 .

MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals

P. Jørgensen, K. Ruud, T. Helgaker, 1994 .

An ab initio nuclear magnetic resonance spectrum of vinyllithium

P. Jørgensen, K. Ruud, T. Helgaker, 1994 .

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies.

J. Olsen, P. Jørgensen, F. Pawłowski, 2019, The Journal of chemical physics.

Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS).

P. Jørgensen, H. Ågren, K. Ruud, 2009, Physical chemistry chemical physics : PCCP.

Frequency-dependent second hyperpolarizabilities using coupled cluster cubic response theory

P. Jørgensen, O. Christiansen, C. Hättig, 1998 .

Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory

P. Jørgensen, H. Koch, O. Christiansen, 1997 .

Response Theory and Calculations of Molecular Hyperpolarizabilities

P. Jørgensen, H. Ågren, K. Mikkelsen, 1995 .

Brueckner coupled cluster response functions

P. Jørgensen, H. Koch, R. Kobayashi, 1994 .

Orbital connections for perturbation-dependent basis sets

J. Olsen, P. Jørgensen, K. Ruud, 1995 .

Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory

P. Jørgensen, T. Helgaker, 1992 .

Damped response theory description of two-photon absorption.

P. Jørgensen, A. Rizzo, J. Kauczor, 2011, The Journal of chemical physics.

Wave Function-Based Quantum Chemistry

P. Jørgensen, T. Helgaker, 2004 .

Ab initio potential energy function and geometry of the Ã state of ammonia

P. Jørgensen, Hans Jørgen Aagaard Jensen, V. Špirko, 1992 .

Spin in Second Quantization

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory.

J. Olsen, P. Jørgensen, O. Christiansen, 2007, The Journal of chemical physics.

Calibration of the Electronic‐Structure Models

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

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

J. Olsen, P. Jørgensen, T. Helgaker, 2000 .

Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree-Fock and Kohn-Sham Response Theories.

P. Jørgensen, P. Salek, S. Coriani, 2009, Journal of chemical theory and computation.

Molecular and Atomic Applications of Time-Dependent Hartree-Fock Theory

P. Jørgensen, 1975 .

Massively parallel and linear-scaling algorithm for second-order Møller-Plesset perturbation theory applied to the study of supramolecular wires

Aaron Vose, Dmitry Liakh, Dmytro Bykov, 2017, Comput. Phys. Commun..

Comparison of standard and damped response formulations of magnetic circular dichroism.

Thomas Kjærgaard, Sonia Coriani, Poul Jørgensen, 2011, The Journal of chemical physics.

AB INITIO DETERMINATIONS OF MAGNETIC CIRCULAR DICHROISM

J. Olsen, P. Jørgensen, K. Ruud, 1999 .

Gauge-origin-independent coupled cluster singles and doubles calculation of magnetic circular dichroism of azabenzenes and phosphabenzene using London orbitals.

P. Jørgensen, B. Jansik, J. Michl, 2007, Journal of Physical Chemistry A.

Local orbitals by minimizing powers of the orbital variance.

Stinne Høst, Branislav Jansík, Poul Jørgensen, 2011, The Journal of chemical physics.

Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model.

Thomas Kjærgaard, Poul Jørgensen, Kasper Kristensen, 2015, Journal of chemical theory and computation.

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

J. Olsen, P. Jørgensen, K. Ruud, 1995 .

Multiconfigurational quadratic response theory calculations of two-photon electronic transition probabilities of H2O

P. Jørgensen, H. Ågren, Yi Luo, 1993 .

Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon

P. Jørgensen, O. Christiansen, C. Hättig, 1998 .

The divide–expand–consolidate coupled cluster scheme

Thomas Kjærgaard, Dmytro Bykov, Pablo Baudin, 2017 .

Quasienergy formulation of damped response theory.

Poul Jørgensen, Kasper Kristensen, Joanna Kauczor, 2009, The Journal of chemical physics.

A density matrix-based quasienergy formulation of the Kohn-Sham density functional response theory using perturbation- and time-dependent basis sets.

Kenneth Ruud, Sonia Coriani, Poul Jørgensen, 2008, The Journal of chemical physics.

Variational response-function formulation of vibrational circular dichroism.

P. Jørgensen, S. Coriani, K. Kristensen, 2011, Physical chemistry chemical physics : PCCP.

Cluster perturbation theory. V. Theoretical foundation for cluster linear target states.

J. Olsen, P. Jørgensen, F. Pawłowski, 2019, The Journal of chemical physics.

The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3

P. Jørgensen, C. Hättig, F. Pawłowski, 2004 .

Erratum to: ``Coupled cluster calculations of Verdet constants'' [Chem. Phys. Lett. 281 (1997) 445]

P. Jørgensen, C. Hättig, A. Rizzo, 1998 .

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

J. Olsen, P. Jørgensen, T. Helgaker, 1992 .

MAGNETIZABILITY OF HYDROCARBONS

P. Jørgensen, K. Ruud, T. Helgaker, 1994 .

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

P. Jørgensen, K. Ruud, T. Helgaker, 1994 .

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

P. Jørgensen, K. Ruud, T. Helgaker, 1994 .

Dispersion coefficients for first hyperpolarizabilities using coupled cluster quadratic response theory

P. Jørgensen, C. Hättig, 1998 .

Convergence of coupled cluster perturbation theory.

J. Olsen, P. Jørgensen, D. Matthews, 2016, The Journal of chemical physics.

TIME-DEPENDENT RESPONSE THEORY WITH APPLICATIONS TO SELF-CONSISTENT FIELD AND MULTICONFIGURATIONAL SELF-CONSISTENT FIELD WAVE FUNCTIONS

J. Olsen, P. Jørgensen, 1995 .

Geometrical derivatives of dipole moments and polarizabilities

P. Jørgensen, J. Simons, 1984 .

High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results.

P. Jørgensen, M. Pecul, A. Köhn, 2006, The Journal of chemical physics.

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

P. Jørgensen, K. Ruud, T. Helgaker, 1995 .

Generalizations of the multiconfigurational time-dependent Hartree–Fock approach

J. Olsen, P. Jørgensen, D. Yeager, 1984 .

Gaussian Basis Sets

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

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

P. Jørgensen, T. Helgaker, O. Vahtras, 1993 .

Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene

P. Jørgensen, K. Ruud, T. Helgaker, 1993 .

Gauge invariance of oscillator strengths in the approximate coupled cluster triples model CC3

P. Jørgensen, C. Hättig, F. Pawłowski, 2004 .

Singlet excitations and dipole polarizabilities of Li2, Li4 and Li8 clusters

P. Jørgensen, M. Pecul, M. Jaszuński, 2000 .

Multiconfigurational time-dependent Hartree-Fock calculation of vertical excitation energies and transition moments of O2

P. Jørgensen, D. Yeager, Preben Albertsen, 2009 .

Determination of excitation energies and transition moments in a second order polarization propagator approach. Application to the Be atom and the CH+ molecule

P. Jørgensen, N. H. Beebe, J. Oddershede, 1977 .

MCSCF calculation of response properties of Argon

P. Jørgensen, A. Rizzo, M. Jaszuński, 1995 .

The magnetic hyperpolarizability anisotropy of the neon atom

P. Jørgensen, K. Ruud, T. Helgaker, 1992 .

The nuclear spin—spin coupling in N2 and CO

P. Jørgensen, H. Ågren, T. Helgaker, 1993 .

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

P. Jørgensen, H. Koch, K. Ruud, 1995 .

The hyperpolarizability of molecular oxygen

P. Jørgensen, H. Ågren, Yi Luo, 1995 .

Radiative lifetimes of triplet spin sublevels of the azabenzenes

P. Jørgensen, H. Ågren, O. Vahtras, 1994 .

Evaluation of hyperfine coupling tensors of the BeH and BeF radicals

P. Jørgensen, B. Fernández, 1995 .

Coupled cluster calculations of Verdet constants

P. Jørgensen, C. Hättig, A. Rizzo, 1997 .

NMR shielding tensors and indirect spin-spin coupling tensors in HCN, HNC, CH3CN, and CH3NC molecules

P. Jørgensen, K. Ruud, T. Helgaker, 1995 .

Indirect nuclear spin-spin coupling constants within the coupled multiconfiguration hartree-fock approximation

P. Jørgensen, D. Yeager, Preben Albertsen, 1980 .

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

Trygve Helgaker, Poul Jørgensen, Nicholas C. Handy, 1989 .

Multiconfigurational Hartree–Fock response functions

J. Olsen, P. Jørgensen, D. Yeager, 1983 .

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

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

Jürgen Gauss, Trygve Helgaker, Jeppe Olsen, 1997 .

A numerical study of the convergency of second and approximate second-order multiconfiguration Hartree-Fock procedures

P. Jørgensen, D. Yeager, 1980 .

Chapter 6 – Green's Functions

P. Jørgensen, 1981 .

Two-particle, two-hole corrections to a self-consistent time-dependent Hartree—Fock scheme

P. Jørgensen, M. Ratner, J. Oddershede, 1975 .

Comparison of Two Statistical Approaches to Calculate Atomic and Molecular Orbitals

P. Jørgensen, Y. Öhrn, 1973 .

Analysis of excitation energies and transition moments

P. Jørgensen, N. H. Beebe, J. Oddershede, 1978 .

Lowest order corrections to excitation energies

P. Jørgensen, J. Oddershede, 1977 .

The evaluation of MCRPA (MCTDHF) electronic excitation energies, oscillator strengths, and polarizabilities: Application to O2

J. Olsen, P. Jørgensen, D. Yeager, 2009 .

Chapter 1 – Introduction to Second-Quantization Methods

P. Jørgensen, 1981 .

Chapter 5 – Physical Properties

P. Jørgensen, 1981 .

Chapter 3 – Perturbation Theory

P. Jørgensen, 1981 .

Self-consistent time-dependent Hartree--Fock scheme

P. Jørgensen, M. Ratner, J. Oddershede, 1974 .

Coupled hartree-fock and second order polarization propagator calculations of indirect nuclear spin-spin coupling constants for diatomic molecules

P. Jørgensen, N. H. Beebe, J. Oddershede, 1977 .

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

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 2000 .

The hyperpolarizability of neon revisited

P. Jørgensen, O. Christiansen, 1993 .

Frequency-dependent polarizabilities and second hyperpolarizabilities of N2

P. Jørgensen, H. Ågren, Yi Luo, 1993 .

Frequency-dependent hyperpolarizability of hydrogen fluoride

P. Jørgensen, H. Jensen, M. Jaszuński, 1992 .

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

J. Olsen, P. Jørgensen, T. Helgaker, 1989 .

Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea

J. Olsen, P. Jørgensen, A. S. D. Merás, 1991 .

CC3 triplet excitation energies using an explicit spin coupled excitation space

J. Olsen, P. Jørgensen, C. Hättig, 2001 .

Selection of configurations for SCF-CI calculations of spectral properties and comparison with TDHF calculations

P. Jørgensen, J. Michl, J. Downing, 1974 .

Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy

Poul Jørgensen, Ove Christiansen, Christof Hättig, 1998 .

Estimate of the experimental static hyperpolarizability of neon based on coupled cluster response calculations

P. Jørgensen, C. Hättig, 1998 .

The hyperpolarizability dispersion of neon is not anomalous

J. Olsen, P. Jørgensen, H. Hettema, 1991 .

Polarization propagator methods in atomic and molecular calculations

P. Jørgensen, D. Yeager, J. Oddershede, 1984 .

Time‐dependent Hartree–Fock calculations in the Pariser–Parr–Pople model. Applications to aniline, azulene and pyridine

Poul Jørgensen, P. Jørgensen, J. Linderberg, 1970 .

The equilibrium structure of ferrocene.

Trygve Helgaker, Sonia Coriani, Poul Jørgensen, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

The molecular structure of ferrocene

Trygve Helgaker, Poul Jørgensen, Henrik Koch, 1996 .

Weak intramolecular interactions in ethylene glycol identified by vapor phase OH-stretching overtone spectroscopy.

Poul Jørgensen, Henrik G Kjaergaard, P. Jørgensen, 2005, Journal of the American Chemical Society.

Vibrational Raman optical activity calculations using London atomic orbitals

J. Olsen, P. Jørgensen, K. Ruud, 1994 .

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

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 1999 .

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

Trygve Helgaker, Angela K. Wilson, Jeppe Olsen, 1998 .

Ab initio study of magnetochiral birefringence

P. Jørgensen, M. Pecul, A. Rizzo, 2002 .

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

P. Jørgensen, K. Mikkelsen, M. Strange, 2005 .

Ground and excited state polarizabilities and dipole transition properties of benzene from coupled cluster response theory

Poul Jørgensen, Ove Christiansen, Christof Hättig, 1999 .

The electronic spectrum of pyrrole

P. Jørgensen, J. Gauss, J. Stanton, 1999 .

The electronic spectra of conjugated free radicals

P. Jørgensen, J. Bellum, 1973 .

The second-order approximate coupled cluster singles and doubles model CC2

Poul Jørgensen, Ove Christiansen, Henrik Koch, 1995 .

An ab initio quartic force field and the fundamental frequencies ofo-benzyne

P. Jørgensen, O. Bludský, R. Kobayashi, 1994 .

Highly accurate calculations of molecular electronic structure

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 1999 .

Accurate photodetachment cross sections for Li

Jeppe Olsen, Poul Jørgensen, Hans Ågren, 1989 .

An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B2 molecule

J. Olsen, P. Jørgensen, Kasper Hald, 2001 .

Dynamic CCSD polarisabilities of CHF3 and CHCl3

P. Jørgensen, H. Koch, R. Amos, 1996 .

Full configuration-interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions

Rodney J. Bartlett, Jeppe Olsen, Poul Jørgensen, 1996 .

Quartic coupled cluster force fields for the diazene isomers

P. Jørgensen, H. Koch, O. Bludský, 1993 .

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

Trygve Helgaker, Poul Jørgensen, Ove Christiansen, 1997 .

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

Trygve Helgaker, Stinne Høst, Branislav Jansík, 2008, The Journal of chemical physics.

Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies

Poul Jørgensen, Ove Christiansen, Henrik Koch, 1996 .

Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2

Jeppe Olsen, Poul Jørgensen, Ove Christiansen, 2000 .

The Standard Models

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

Multiconfigurational Self‐Consistent Field Theory

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

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

Paweł Sałek, Trygve Helgaker, Ove Christiansen, 2006, The Journal of chemical physics.

Proper characterization of MC SCF stationary points

Poul Jørgensen, Danny L. Yeager, P. Jørgensen, 1983 .

Convergence patterns and rates in two-state perturbation expansions.

J. Olsen, P. Jørgensen, 2019, The Journal of chemical physics.

Cluster perturbation theory. IV. Convergence of cluster perturbation series for energies and molecular properties.

J. Olsen, P. Jørgensen, F. Pawłowski, 2019, The Journal of chemical physics.

Cluster perturbation theory. II. Excitation energies for a coupled cluster target state.

J. Olsen, P. Jørgensen, F. Pawłowski, 2019, The Journal of chemical physics.

Cluster perturbation theory. I. Theoretical foundation for a coupled cluster target state and ground-state energies.

J. Olsen, P. Jørgensen, F. Pawłowski, 2019, The Journal of chemical physics.

Orbital spaces in the divide-expand-consolidate coupled cluster method.

P. Jørgensen, K. Kristensen, Patrick Ettenhuber, 2016, The Journal of chemical physics.

Molecular response properties in equation of motion coupled cluster theory: A time-dependent perspective.

J. Olsen, P. Jørgensen, S. Coriani, 2016, The Journal of chemical physics.

A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation.

J. Olsen, P. Jørgensen, D. Matthews, 2015, The Journal of chemical physics.

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions.

P. Jørgensen, D. Matthews, J. J. Eriksen, 2015, The Journal of chemical physics.

Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions.

P. Jørgensen, D. Matthews, J. J. Eriksen, 2015, The Journal of chemical physics.

Communication: The performance of non-iterative coupled cluster quadruples models.

P. Jørgensen, D. Matthews, J. J. Eriksen, 2015, The Journal of chemical physics.

The same number of optimized parameters scheme for determining intermolecular interaction energies.

Frank Jensen, Poul Jørgensen, Janus Juul Eriksen, 2015, The Journal of chemical physics.

On the convergence of perturbative coupled cluster triples expansions: error cancellations in the CCSD(T) model and the importance of amplitude relaxation.

P. Jørgensen, J. J. Eriksen, J. Gauss, 2015, The Journal of chemical physics.

Equation-of-motion coupled cluster perturbation theory revisited.

J. Olsen, P. Jørgensen, J. J. Eriksen, 2014, The Journal of chemical physics.

A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy.

P. Jørgensen, J. J. Eriksen, J. Gauss, 2014, The Journal of chemical physics.

Localized orbitals from basis sets augmented with diffuse functions.

P. Jørgensen, Ida-Marie Høyvik, 2013, The Journal of chemical physics.

The divide–expand–consolidate MP2 scheme goes massively parallel

Kasper Kristensen, Thomas Kjærgaard, Simen Reine, 2013 .

Orbital localization using fourth central moment minimization.

P. Jørgensen, B. Jansik, Ida-Marie Høyvik, 2012, The Journal of chemical physics.

Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme.

Thomas Kjærgaard, Simen Reine, Branislav Jansík, 2012, The Journal of chemical physics.

An Atomic-Orbital-Based Lagrangian Approach for Calculating Geometric Gradients of Linear Response Properties

P. Jørgensen, K. Ruud, S. Coriani, 2010 .

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

Trygve Helgaker, Sonia Coriani, Jeppe Olsen, 2008, The Journal of chemical physics.

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

Paweł Sałek, Trygve Helgaker, Simen Reine, 2007, The Journal of chemical physics.

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

Paweł Sałek, Pekka Manninen, Trygve Helgaker, 2007, The Journal of chemical physics.

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

J. Olsen, P. Jørgensen, T. Helgaker, 2005, The journal of physical chemistry. A.

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

Jürgen Gauss, Trygve Helgaker, Sonia Coriani, 2005, The Journal of chemical physics.

Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3.

P. Jørgensen, Stinne Høst, W. Klopper, 2005, The Journal of chemical physics.

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

Paweł Sałek, Trygve Helgaker, Jeppe Olsen, 2005, The Journal of chemical physics.

A priori calculation of molecular properties to chemical accuracy

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 2004 .

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

Paweł Sałek, Trygve Helgaker, Jeppe Olsen, 2004, The Journal of chemical physics.

The equilibrium structure of trans-glyoxal from experimental rotational constants and calculated vibration–rotation interaction constants

P. Jørgensen, J. Gauss, R. W. Larsen, 2003 .

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

Trygve Helgaker, Sonia Coriani, Poul Jørgensen, 2003 .

Accuracy of spectroscopic constants of diatomic molecules from ab initio calculations

P. Jørgensen, T. Helgaker, W. Klopper, 2003 .

Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3

P. Jørgensen, C. Hättig, Kasper Hald, 2003 .

Calculation of first-order one-electron properties using the coupled-cluster approximate triples model CC3

P. Jørgensen, Kasper Hald, 2002 .

The accurate determination of molecular equilibrium structures

John F. Stanton, Jürgen Gauss, Trygve Helgaker, 2001 .

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

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 2000 .

Characterization and Generation of Local Occupied and Virtual Hartree-Fock Orbitals.

P. Jørgensen, Ida-Marie Høyvik, 2016, Chemical reviews.

Configuration‐Interaction Theory

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

Trust Region Minimization of Orbital Localization Functions.

Poul Jørgensen, Ida-Marie Høyvik, Branislav Jansik, 2012, Journal of chemical theory and computation.

On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations.

Poul Jørgensen, Patrick Norman, Joanna Kauczor, 2011, Journal of chemical theory and computation.

Direct iterative RPA calculations. Applications to ethylene, benzene and cytosine

Jeppe Olsen, Poul Jørgensen, Henrik Koch, 1988 .

Higher molecular-deformation derivatives of the configuration-interaction energy

P. Jørgensen, J. Simons, T. Helgaker, 1984 .

Chapter 2 – Energy and Wavefunction Optimization Methods

P. Jørgensen, 1981 .

Chapter 4 – The Coupled-Cluster Method

P. Jørgensen, 1981 .

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

P. Jørgensen, T. Helgaker, P. Schwerdtfeger, 1994 .

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

P. Jørgensen, H. Ågren, H. Koch, 1993 .

Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitals

J. Olsen, P. Jørgensen, Ida-Marie Høyvik, 2017 .

Pipek–Mezey localization of occupied and virtual orbitals

Poul Jørgensen, Ida-Marie Høyvik, Branislav Jansik, 2013, J. Comput. Chem..

Local Hartree–Fock orbitals using a three‐level optimization strategy for the energy

Kasper Kristensen, Poul Jørgensen, Ida-Marie Høyvik, 2013, J. Comput. Chem..

A perspective on the localizability of Hartree–Fock orbitals

P. Jørgensen, K. Kristensen, Ida-Marie Høyvik, 2013, Theoretical Chemistry Accounts.

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme.

Thomas Kjærgaard, Simen Reine, Poul Jørgensen, 2012, Physical chemistry chemical physics : PCCP.

The divide-expand-consolidate family of coupled cluster methods: numerical illustrations using second order Møller-Plesset perturbation theory.

Poul Jørgensen, Kasper Kristensen, Ida-Marie Høyvik, 2012, The Journal of chemical physics.

A Locality Analysis of the Divide-Expand-Consolidate Coupled Cluster Amplitude Equations.

Marcin Ziółkowski, Thomas Kjærgaard, Branislav Jansík, 2011, Journal of chemical theory and computation.

Linear scaling coupled cluster method with correlation energy based error control.

Branislav Jansík, Poul Jørgensen, Marcin Ziółkowski, 2010, The Journal of chemical physics.

Maximum locality in occupied and virtual orbital spaces using a least-change strategy.

Branislav Jansík, Jeppe Olsen, Poul Jørgensen, 2009, The Journal of chemical physics.

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

Mikael P. Johansson, J. Olsen, P. Jørgensen, 2009, Physical chemistry chemical physics : PCCP.

Coupled-cluster theory in a projected atomic orbital basis.

J. Olsen, P. Jørgensen, O. Christiansen, 2006, The Journal of chemical physics.

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

Trygve Helgaker, Poul Jørgensen, Ove Christiansen, 1997 .

Frequency dependent polarizabilities in a multiconfigurational time dependent Hartree-Fock approximation

P. Jørgensen, D. Yeager, Preben Albertsen, 1980 .

Coupled‐Cluster Theory

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

Triplet excitation energies in the coupled cluster singles and doubles model using an explicit triplet spin coupled excitation space

P. Jørgensen, C. Hättig, Kasper Hald, 2000 .

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

P. Jørgensen, H. Koch, T. Helgaker, 1997 .

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

P. Jørgensen, H. Koch, T. Helgaker, 1996 .

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

Trygve Helgaker, Poul Jørgensen, Ove Christiansen, 1994 .

Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities

P. Jørgensen, J. Gauss, O. Christiansen, 2000 .

Coupled-cluster connected quadruples and quintuples corrections to the harmonic vibrational frequencies and equilibrium bond distances of HF, N(2), F(2), and CO.

J. Olsen, P. Jørgensen, T. Helgaker, 2004, The Journal of chemical physics.

Coupled-cluster connected-quadruples corrections to atomization energies

J. Olsen, P. Jørgensen, T. Helgaker, 2003 .

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

Jürgen Gauss, Trygve Helgaker, Jeppe Olsen, 2000 .

Hartree‐Fock Theory

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

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

J. Olsen, P. Jørgensen, T. Helgaker, 2001 .

Highly Accurate Ab Initio Computation of Thermochemical Data

J. Olsen, P. Jørgensen, T. Helgaker, 2001 .

Triple excitation effects in coupled cluster calculations of Verdet constants

P. Jørgensen, J. Gauss, O. Christiansen, 2000 .

Interconversion of diborane(4) isomers

P. Jørgensen, R. Bartlett, J. Gauss, 1992 .

Analytical Calculation of Geometrical Derivatives in Molecular Electronic Structure Theory

Trygve Helgaker, Poul Jørgensen, P. Jørgensen, 1988 .

Configuration-interaction energy derivatives in a fully variational formulation

Trygve Helgaker, Poul Jørgensen, P. Jørgensen, 1989 .

The molecular electric quadrupole moment of N2

Sonia Coriani, Poul Jørgensen, P. Jørgensen, 1998 .

Accurate Nonlinear Optical Properties for Small Molecules

Antonio Rizzo, Jürgen Gauss, Sonia Coriani, 2006 .

Dispersion coefficients for second hyperpolarizabilities using coupled cluster cubic response theory

P. Jørgensen, 1999 .

Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties

P. Jørgensen, H. Koch, Timothy J. Lee, 1993 .

Basis-set convergence of the molecular electric dipole moment

Trygve Helgaker, Poul Jørgensen, Wim Klopper, 1999 .

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

P. Jørgensen, T. Helgaker, W. Klopper, 2004 .

A multiconfigurational time-dependent hartree-fock approach

P. Jørgensen, D. Yeager, 1979 .

Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3

P. Jørgensen, C. Hättig, F. Pawłowski, 2005 .

Dipole hyperpolarizability surfaces of ammonia

P. Jørgensen, H. Ågren, Yi Luo, 1993 .

The second hyperpolarizability of the N2 molecule calculated using the approximate coupled cluster triples model CC3

P. Jørgensen, C. Hättig, F. Pawłowski, 2005 .

The Cotton-Mouton effect of neon and argon: a benchmark study using highly correlated coupled cluster wave functions.

Antonio Rizzo, Jürgen Gauss, Poul Jørgensen, 2004, The Journal of chemical physics.

Benzene-argon triplet intermolecular potential energy surface

P. Jørgensen, H. Koch, Kasper Hald, 2003 .

Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties

P. Jørgensen, S. Coriani, Kasper Hald, 2002 .

Calculation of ground and excited state potential energy curves of the MgAr complex using the coupled cluster approximate triples model CC3

P. Jørgensen, W. Breckenridge, Kasper Hald, 2002 .

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

J. Olsen, P. Jørgensen, J. Gauss, 2002 .

Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections

P. Jørgensen, H. Koch, O. Christiansen, 2002 .

Comparison of full-configuration interaction and coupled-cluster harmonic and fundamental frequencies for BH and HF

J. Olsen, P. Jørgensen, J. Gauss, 2001 .

The accuracy of molecular dipole moments in standard electronic structure calculations

J. Olsen, P. Jørgensen, J. Gauss, 2000 .

Nuclear quadrupole coupling constants in NH4Cl

P. Jørgensen, Asger Halkier, M. Jaszuński, 1999 .

Coupled cluster calculations of the polarizability of furan

P. Jørgensen, O. Christiansen, Asger Halkier, 1997 .

CCSDT calculations of molecular equilibrium geometries

P. Jørgensen, J. Gauss, T. Helgaker, 1997 .

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

P. Jørgensen, H. Koch, T. Helgaker, 1996 .

Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory

J. Olsen, P. Jørgensen, H. Koch, 1996 .

Geometrical derivatives of energy surfaces and molecular properties

Poul Jørgensen, P. Jørgensen, J. Simons, 1986 .

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

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 2001 .

Discarding Information from Previous Iterations in an Optimal Way To Solve the Coupled Cluster Amplitude Equations.

Poul Jørgensen, Patrick Ettenhuber, P. Jørgensen, 2015, Journal of chemical theory and computation.

Robust and Reliable Multilevel Minimization of the Kohn-Sham Energy.

Trygve Helgaker, Stinne Høst, Branislav Jansík, 2009, Journal of chemical theory and computation.

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

Trygve Helgaker, Simen Reine, Stinne Høst, 2008, Physical chemistry chemical physics : PCCP.

Singlet excited states of Be2

P. Jørgensen, M. Pecul, M. Jaszuński, 2000 .

Short‐Range Interactions and Orbital Expansions

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

MCSCF Analytical Energy Derivatives Using a Response Function Approach

P. Jørgensen, 1986 .

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

P. Jørgensen, T. Helgaker, C. Hättig, 2000 .

Coupled cluster theory on modern heterogeneous supercomputers

Ashleigh L. Barnes, J. Olsen, P. Jørgensen, 2023, Frontiers in Chemistry.

On the divergent behavior of Møller–Plesset perturbation theory for the molecular electric dipole moment

Jeppe Olsen, Poul Jørgensen, Helena Larsen, 2000 .

On the inherent divergence in the Møller-Plesset series. The neon atom — a test case

Jeppe Olsen, Poul Jørgensen, Ove Christiansen, 1996 .

Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models

Jeppe Olsen, Poul Jørgensen, Ove Christiansen, 1995 .

Molecular Integral Evaluation

J. Olsen, P. Jørgensen, T. Helgaker, 2014 .

The Vegard-Kaplan band and the phosphorescent decay of N2

Trygve Helgaker, Jeppe Olsen, Poul Jørgensen, 1994 .

Triplet excitation energies in full configuration interaction and coupled-cluster theory

J. Olsen, P. Jørgensen, Kasper Hald, 2001 .

THE ELECTRONIC SPECTRUM OF FURAN

P. Jørgensen, O. Christiansen, 1998 .

Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations

Jeppe Olsen, Poul Jørgensen, Hans Jørgen Aa. Jensen, 1989 .

On the Efficiency of Algorithms for Solving Hartree-Fock and Kohn-Sham Response Equations.

P. Jørgensen, P. Norman, J. Kauczor, 2011, Journal of chemical theory and computation.

A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy.

P. Jørgensen, J. J. Eriksen, J. Gauss, 2014, The Journal of chemical physics.

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

P. Jørgensen, T. Helgaker, K. Kristensen, 2008, The Journal of chemical physics.

Dipole polarizability surfaces of ammonia

P. Jørgensen, Hans Jørgen Aagaard Jensen, V. Špirko, 1990 .

Six-dimensional quantum dynamics of H2 dissociative adsorption on the Pt(211) stepped surface

J. Olsen, P. Jørgensen, M. Ziółkowski, 2008 .

A basis set study of coupled cluster and full configuration interaction calculations of molecular electric properties for BH

J. Olsen, P. Jørgensen, C. Hättig, 1998 .

Erratum: “A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2” [J. Chem. Phys. 113, 6677 (2000)]

J. Olsen, P. Jørgensen, O. Christiansen, 2001 .