List of works - Thomas Bondo Pedersen

A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures

article published in 2004

A molecule wired: Electrostatic investigation

Ab InitioDensity Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

scientific article published on 01 June 2009

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

scientific article published in July 2008

Analytic derivatives for the Cholesky representation of the two-electron integrals

scientific article published on 01 July 2008

Analytical Gradients of Hartree-Fock Exchange with Density Fitting Approximations

scientific article published on 4 December 2012

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections

scientific article published on 21 June 2016

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

scientific article published in May 2014

Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

scientific article published in July 2015

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

scientific article published on 01 April 2009

Attractive electron-electron interactions within robust local fitting approximations

scientific article published on 3 April 2013

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

scientific article published on 01 March 2010

Carbon Nanorings: A Challenge to Theoretical Chemistry

scientific article published on 01 December 2006

Cholesky Decomposition Techniques in Electronic Structure Theory

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

article by Francesco Aquilante et al published May 2008 in Journal of Chemical Theory and Computation

Communication: Analytic gradients in the random-phase approximation

scientific article

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

scientific article published on 25 May 2016

Computational and experimental investigation of intermolecular states and forces in the benzene–helium van der Waals complex

Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

scientific article published on 01 May 2012

Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide.

scientific article published in January 2006

Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes

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

Coupled cluster response calculation of natural chiroptical spectra

Coupled cluster response functions revisited

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

scientific article published on 01 June 2020

Density fitting with auxiliary basis sets from Cholesky decompositions

Divide–Expand–Consolidate Second-Order Møller–Plesset Theory with Periodic Boundary Conditions

scientific article published on 04 April 2018

Fast noniterative orbital localization for large molecules

scientific article published in November 2006

Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density functional theory

article

Gauge invariance of the coupled cluster oscillator strength

Gauge invariant coupled cluster response theory

Gauge invariant coupled cluster response theory using optimized nonorthogonal orbitals

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

scholarly article by Francesco Aquilante et al published 2 February 2017 in Molecular Physics

Interpretation of Coupled-Cluster Many-Electron Dynamics in Terms of Stationary States

scientific article published on 18 December 2020

Introduction to Response Theory

Laser-induced dynamic alignment of the HD molecule without the Born-Oppenheimer approximation

scientific article published in 2022

Linear and Nonlinear Optical Properties from TDOMP2 Theory

scientific article published on 18 April 2022

Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals

scientific article published in May 2007

MOLCAS 7: the next generation

scientific article

MOLCAS-a software for multiconfigurational quantum chemistry calculations

scholarly article by Francesco Aquilante et al published 13 September 2012 in Wiley Interdisciplinary Reviews: Computational Molecular Science

Modern quantum chemistry with [Open]Molcas

scientific article published on 01 June 2020

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

scientific article (publication date: 12 November 2015)

Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses

scientific article published on 01 February 2020

On Resolution-of-the-Identity Electron Repulsion Integral Approximations and Variational Stability.

scientific article published on 5 September 2017

On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution

scientific article published in January 2009

On the time-dependent Lagrangian approach in quantum chemistry

scholarly article by Thomas Bondo Pedersen & Henrik Koch published April 1998 in Journal of Chemical Physics

Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex

scientific article published on 13 March 2015

Origin invariant approaches to the calculation of two-photon circular dichroism

scientific article published on 01 August 2006

Origin invariant calculation of optical rotation without recourse to London orbitals

Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using Cholesky decompositions

scientific article published in May 2004

Quartic scaling evaluation of canonical scaled opposite spin second-order Møller–Plesset correlation energy using Cholesky decompositions

Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes.

scientific article published on 24 June 2017

Reduced scaling in electronic structure calculations using Cholesky decompositions

Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential

Solvent Effects on Rotatory Strength Tensors. 1. Theory and Application of the Combined Coupled Cluster/Dielectric Continuum Model

Spin flipping in ring-coupled-cluster-doubles theory

Study of the benzene⋅N2 intermolecular potential-energy surface

Symplectic integration and physical interpretation of time-dependent coupled-cluster theory

scientific article published on 01 April 2019

Systematic truncation of the virtual space in multiconfigurational perturbation theory

scientific article published on 01 July 2009

The CCSD(T) model with Cholesky decomposition of orbital energy denominators

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

scholarly article by Thomas Bondo Pedersen et al published 8 November 2001 in Journal of Chemical Physics

Then→ π* Electronic Transition in Microsolvated Formaldehyde. A Coupled Cluster and Combined Coupled Cluster/Molecular Mechanics Study†

Theoretical absorption spectrum of the Ar–CO van der Waals complex

Theoretical electronic absorption and natural circular dichroism spectra of (−)-trans-cyclooctene

Theoretical pressure and dielectric second virial coefficients of CO-Ar

Unbiased auxiliary basis sets for accurate two-electron integral approximations

scientific article published on 01 September 2007

Variation of polarizability in the [4n+2] annulene series: from [22]- to [66]-annulene

scientific article published on 7 November 2007

List of works by Thomas Bondo Pedersen