List of works by Poul Jørgensen

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

scientific article published on 01 February 2014

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

article published in 2003

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

scientific article

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

scientific article published on 01 October 2004

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

scientific article published in December 2008

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

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

scientific article published on 21 July 2008

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

scientific article published in July 2009

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

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

scientific article published in February 2016

Ab initio

Ab initio determinations of magnetic circular dichroism

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

scientific article published in March 1992

Ab initio study of magnetochiral birefringence

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 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

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

An ab initio nuclear magnetic resonance spectrum of vinyllithium

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

scientific article published in May 2008

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

scientific article published on 9 February 2009

Apriori calculation of molecular properties to chemical accuracy

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

scientific article published in May 2016

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

scientific article published in May 2016

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

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

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

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

scientific article published in February 2006

Benzene–argon triplet intermolecular potential energy surface

Brueckner coupled cluster response functions

CCSDT calculations of molecular equilibrium geometries

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

scientific article published on 8 February 2016

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

scientific article published on 01 April 2019

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

scientific article published on 01 April 2019

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

scientific article published on 01 April 2019

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

scientific article published on 01 April 2019

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

scientific article published on 01 April 2019

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

scientific article published in July 2015

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

article published in 1993

Comparison of standard and damped response formulations of magnetic circular dichroism

scientific article published on 01 July 2011

Convergence of coupled cluster perturbation theory. ⬇️

scientific article published in December 2016

Convergence patterns and rates in two-state perturbation expansions

scientific article published on 01 August 2019

Coupled cluster calculations of Verdet constants

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

Coupled cluster investigation of Sternheimer shieldings and electric field gradient polarizabilities

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 in a projected atomic orbital basis.

scientific article published in February 2006

Damped response theory description of two-photon absorption

scientific article published on 01 June 2011

Dipole polarizability surfaces of ammonia

scientific article published in July 1990

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

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

scientific article published in April 2015

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

Dynamic CCSD polarisabilities of CHF3 and CHCl3

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

scientific article published in December 2008

Equation-of-motion coupled cluster perturbation theory revisited

scientific article published in May 2014

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

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

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

scientific article published in January 1989

Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory

article by Christof Hättig et al published May 1997 in Chemical Physics Letters

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

scientific article published on 01 September 2005

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

scientific article published on 6 July 2009

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

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

scientific article published on 23 May 2007

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

scientific article published in August 2007

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

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

scientific article published in August 2008

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

scientific article published on 01 March 2006

Higher molecular-deformation derivatives of the configuration-interaction energy

Highly accurate calculations of molecular electronic structure

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

article published in 2002

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

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

Linear scaling coupled cluster method with correlation energy based error control

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

scientific article published on 10 June 2015

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

scientific article published in March 2007

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

scientific article published in April 2007

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

scientific article published in March 2007

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

scientific article published in March 2013

Local orbitals by minimizing powers of the orbital variance.

scientific article published in May 2011

Localized orbitals from basis sets augmented with diffuse functions

scientific article

MCSCF calculations of Verdet constants

article published in 1994

MCSCF calculations of nitrogen NMR shielding constants using London atomic orbitals

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

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

scientific article published on 01 September 2009

Molecular Electronic-Structure Theory

scientific article

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

article

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

scientific article published on 01 September 2012

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

scientific article published in March 2015

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

scientific article published in January 2016

Multiconfigurational Hartree-Fock response functions

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

article published in 1995

Nuclear magnetic shielding tensor for the ethylenic carbon atom in tetrachlorocyclopropene

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

scientific article

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

scientific article published on 01 January 2015

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

scholarly article by Ove Christiansen et al published October 1996 in Chemical Physics Letters

Orbital connections for perturbation-dependent basis sets

Orbital localization using fourth central moment minimization

scientific article published on 01 December 2012

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

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

scientific article published in April 2016

Pipek-Mezey localization of occupied and virtual orbitals

scientific article published on 3 April 2013

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.

scientific article

Quartic coupled cluster force fields for the diazene isomers

Quasienergy formulation of damped response theory.

scientific article published in July 2009

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

scientific article published on January 2012

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

scientific article published in November 1991

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

scientific article published in April 2009

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

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

scientific article published on 01 November 2004

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The Vegard-Kaplan band and the phosphorescent decay of N2

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

scientific article published on 01 November 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 accurate determination of molecular equilibrium structures

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

scientific article published in September 2008

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

scientific article published in January 2012

The divide–expand–consolidate MP2 scheme goes massively parallel

The equilibrium structure of ferrocene

scientific article published in January 2006

The hyperpolarizability dispersion of neon is not anomalous

scientific article published in December 1991

The magnetic hyperpolarizability anisotropy of the neon atom

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

The molecular electric quadrupole moment of N2

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

scientific article published in March 2015

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

article by Ove Christiansen et al published September 1995 in Chemical Physics Letters

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.

scientific article published in August 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 calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitals

Triple excitation effects in coupled cluster calculations of Verdet constants

article published in 2000

Trust Region Minimization of Orbital Localization Functions

article by Ida-Marie Høyvik et al published 17 August 2012 in Journal of Chemical Theory and Computation

Variational response-function formulation of vibrational circular dichroism.

scientific article published on 31 January 2011

Vibrational Raman optical activity calculations using London atomic orbitals

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