Ove Christiansen

发表

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory.

Thomas Fransson, Sonia Coriani, Ove Christiansen, 2012, Journal of chemical theory and computation.

Using Electronic Energy Derivative Information in Automated Potential Energy Surface Construction for Vibrational Calculations.

Eduard Matito, Ove Christiansen, Manuel Sparta, 2010, Journal of chemical theory and computation.

New Formulation and Implementation of Vibrational Self-Consistent Field Theory.

Ove Christiansen, Manuel Sparta, Mikkel B Hansen, 2010, Journal of chemical theory and computation.

Machine learning for potential energy surfaces: An extensive database and assessment of methods.

Ove Christiansen, Gunnar Schmitz, Ian Heide Godtliebsen, 2019, The Journal of chemical physics.

Adaptive Density-Guided Approach to Double Incremental Potential Energy Surface Construction

Ove Christiansen, Denis G. Artiukhin, Emil Lund Klinting, 2020 .

A Gaussian process regression adaptive density guided approach for potential energy surface construction.

Ove Christiansen, Emil Lund Klinting, Gunnar Schmitz, 2020, 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 .

Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities

John F. Stanton, Jürgen Gauss, Ove Christiansen, 1998 .

Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra.

Sonia Coriani, Ove Christiansen, Patrick Norman, 2013, The Journal of chemical physics.

The polarizable embedding coupled cluster method.

Jacob Kongsted, Tobias Schwabe, Ove Christiansen, 2011, Journal of Chemical Physics.

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.

Response functions in the CC3 iterative triple excitation model

Ove Christiansen, Henrik Koch, H. Koch, 1995 .

On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS

Antonio Rizzo, Jürgen Gauss, Sonia Coriani, 2003 .

Towards fast computations of correlated vibrational wave functions: vibrational coupled cluster response excitation energies at the two-mode coupling level.

Ove Christiansen, Peter Seidler, O. Christiansen, 2008, The Journal of chemical physics.

Statistical mechanically averaged molecular properties of liquid water calculated using the combined coupled cluster/molecular dynamics method.

Jacob Kongsted, Ove Christiansen, Kurt V Mikkelsen, 2006, The Journal of chemical physics.

Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water

Kurt V. Mikkelsen, Jacob Kongsted, Ove Christiansen, 2003 .

Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties.

Jacob Kongsted, Ove Christiansen, J. Kongsted, 2006, The Journal of chemical physics.

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

Trygve Helgaker, Poul Jørgensen, Ove Christiansen, 1994 .

Surprising cases of divergent behavior in Mo/ller–Plesset perturbation theory

Jeppe Olsen, Ove Christiansen, Henrik Koch, 1996 .

Vibrational and thermal effects on the dipole polarizability of methane and carbon tetrachloride from vibrational structure calculations.

Jacob Kongsted, Ove Christiansen, J. Kongsted, 2007, The Journal of chemical physics.

Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods

Kurt V. Mikkelsen, Jacob Kongsted, Ove Christiansen, 2004 .

Dalton, a molecular electronic structure program, Release Dalton2011

Paweł Sałek, Elias Rudberg, Luca Frediani, 2011 .

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

Poul Jørgensen, Ove Christiansen, Henrik Koch, 1995 .

Linear response functions for coupled cluster/molecular mechanics including polarization interactions

Kurt V. Mikkelsen, Jacob Kongsted, Ove Christiansen, 2003 .

A second quantization formulation of multimode dynamics.

Ove Christiansen, O. Christiansen, 2004, The Journal of chemical physics.

A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions.

Ove Christiansen, Peter Seidler, O. Christiansen, 2010, The Journal of chemical physics.

Density functional self-consistent quantum mechanics/molecular mechanics theory for linear and nonlinear molecular properties: Applications to solvated water and formaldehyde.

Jacob Kongsted, Ove Christiansen, Kurt V Mikkelsen, 2007, The Journal of chemical physics.

INVITED ARTICLE www.rsc.org/pccp | Physical Chemistry Chemical Physics

Ove Christiansen, O. Christiansen, 2006 .

Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

Kenneth Ruud, Jacob Kongsted, Kestutis Aidas, 2007, The journal of physical chemistry. A.

Vibrational absorption spectra calculated from vibrational configuration interaction response theory using the Lanczos method.

Ove Christiansen, Daniele Toffoli, Peter Seidler, 2010, The Journal of chemical physics.

A SECOND-ORDER DOUBLES CORRECTION TO EXCITATION ENERGIES IN THE RANDOM-PHASE APPROXIMATION

Ove Christiansen, Henrik Koch, Stephan P. A. Sauer, 1998 .

Vibrational excitation energies from vibrational coupled cluster response theory.

Ove Christiansen, Peter Seidler, O. Christiansen, 2007, The Journal of chemical physics.

The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories

Kurt V. Mikkelsen, Jacob Kongsted, Ove Christiansen, 2002 .

Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations.

Ove Christiansen, O. Christiansen, 2012, Physical chemistry chemical physics : PCCP.

Multiphoton transition moments and absorption cross sections in coupled cluster response theory employing variational transition moment functionals

Ove Christiansen, Christof Hättig, O. Christiansen, 1998 .

The integral‐direct coupled cluster singles and doubles model

Trygve Helgaker, Ove Christiansen, Henrik Koch, 1996 .

Vibrational absorption spectra from vibrational coupled cluster damped linear response functions calculated using an asymmetric Lanczos algorithm.

Ove Christiansen, Peter Seidler, Bo Thomsen, 2012, The Journal of chemical physics.

Performance of popular XC‐functionals for the description of excitation energies in GFP‐like chromophore models

Jacob Kongsted, Ove Christiansen, Jógvan Magnus Haugaard Olsen, 2012 .

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

Trygve Helgaker, Poul Jørgensen, Ove Christiansen, 1997 .

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

Poul Jørgensen, Ove Christiansen, Christof Hättig, 1999 .

Failures of TDDFT in describing the lowest intramolecular charge-transfer excitation in para-nitroaniline

Kurt V. Mikkelsen, Jacob Kongsted, Ove Christiansen, 2013 .

A theoretical study of the electronic spectrum of water

Kurt V. Mikkelsen, Ove Christiansen, K. Mikkelsen, 2000 .

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

Trygve Helgaker, Poul Jørgensen, Ove Christiansen, 1997 .

Gaussian process regression to accelerate geometry optimizations relying on numerical differentiation.

Ove Christiansen, Gunnar Schmitz, Gunnar Schmitz, 2018, The Journal of chemical physics.

Møller–Plesset perturbation theory for vibrational wave functions

Ove Christiansen, O. Christiansen, 2003 .

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

Ove Christiansen, Manuel Sparta, Daniele Toffoli, 2009 .

The Dalton quantum chemistry program system

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

Dalton, a molecular electronic structure program

Paweł Sałek, Elias Rudberg, Trygve Helgaker, 2005 .

Automatic derivation and evaluation of vibrational coupled cluster theory equations.

Ove Christiansen, Peter Seidler, O. Christiansen, 2009, The Journal of chemical physics.

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

Jeppe Olsen, Poul Jørgensen, Ove Christiansen, 1996 .

Excited state coupled cluster methods

Ove Christiansen, O. Christiansen, Kristian Sneskov, 2012 .

Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations.

Jacob Kongsted, Tobias Schwabe, Ove Christiansen, 2011, Journal of chemical theory and computation.

Vibrational coupled cluster theory.

Ove Christiansen, O. Christiansen, 2004, The Journal of chemical physics.

Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: quadratic response functions from vibrational configuration interaction wave functions.

Ove Christiansen, Christof Hättig, O. Christiansen, 2009, The Journal of chemical physics.

Atomic integral driven second order polarization propagator calculations of the excitation spectra of naphthalene and anthracene

Ove Christiansen, Henrik Koch, Stephan P. A. Sauer, 2000 .

The effect of triple excitations in coupled cluster calculations of frequency-dependent polarizabilities

John F. Stanton, Jürgen Gauss, Ove Christiansen, 1998 .

Cauchy moments and dispersion coefficients using coupled cluster linear response theory

Ove Christiansen, Christof Hättig, O. Christiansen, 1997 .

Electronic excitation energies of pyrimidine studied using coupled cluster response theory

Ove Christiansen, Anders Öhrn, O. Christiansen, 2001 .

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

Kenneth Ruud, Jacob Kongsted, Ove Christiansen, 2007, The Journal of chemical physics.

Scrutinizing the effects of polarization in QM/MM excited state calculations.

Jacob Kongsted, Tobias Schwabe, Ove Christiansen, 2011, Physical chemistry chemical physics : PCCP.

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 .

Accurate Nonlinear Optical Properties for Small Molecules

Antonio Rizzo, Jürgen Gauss, Sonia Coriani, 2006 .

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

Poul Jørgensen, Ove Christiansen, Christof Hättig, 1998 .