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List of works by Poul Jørgensen

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

Molecular Electronic-Structure Theory

scientific article
The Dalton quantum chemistry program system

scientific article (publication date: May 2014)
Recent advances in wave function-based methods of molecular-property calculations

scientific article published on January 2012
The second-order approximate coupled cluster singles and doubles model CC2

article by Ove Christiansen et al published September 1995 in Chemical Physics Letters
Linear scaling coupled cluster method with correlation energy based error control

Vibrational Raman optical activity calculations using London atomic orbitals

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
The equilibrium structure of ferrocene

scientific article published in January 2006
Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory

scientific article published in February 2006
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

scientific article published in April 2007
Linear-scaling implementation of molecular electronic self-consistent field theory

scientific article published in March 2007
Local orbitals by minimizing powers of the orbital variance

scientific article published on May 21, 2011
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
A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations

scientific article published on May 4, 2011
Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory

Quasienergy formulation of damped response theory

scientific article published in July 2009
The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Møller-Plesset perturbation theory

scientific article published on January 7, 2012
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
Basis-set convergence of the energy in molecular Hartree–Fock calculations

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

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

Coupled-cluster theory in a projected atomic orbital basis.

scientific article published in February 2006
Efficient elimination of response parameters in molecular property calculations for variational and nonvariational energies

scientific article published in December 2008
Frequency-dependent first hyperpolarizabilities using coupled cluster quadratic response theory

article by Christof Hättig et al published May 1997 in Chemical Physics Letters
Highly accurate calculations of molecular electronic structure

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

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

scientific article published on 10 June 2015
The accurate determination of molecular equilibrium structures

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

scientific article published in March 2007
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
The trust-region self-consistent field method in Kohn-Sham density-functional theory

scientific article published in August 2005
The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices

scientific article published in September 2008
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

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

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

The molecular electric quadrupole moment of N2

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
Pipek–Mezey localization of occupied and virtual orbitals

scientific article published on April 3, 2013
Characterization and Generation of Local Occupied and Virtual Hartree–Fock Orbitals

scientific article published on February 8, 2016
The divide–expand–consolidate MP2 scheme goes massively parallel

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

scientific article published in August 2007
MCSCF calculations of Verdet constants

article published in 1994
Gauge-origin independent magneto-optical activity within coupled cluster response theory

CCSDT calculations of molecular equilibrium geometries

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

article published in 1995
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
Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. I. Triples expansions.

scientific article published in May 2016
A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients

article published in 2003

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