Department of Chemistry

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Publications

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Sauer, S. P. A., Haq, I. U., Sabin, J. R., Oddershede, J., Christiansen, O. & Coriani, S. (2013). Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule. Molecular Physics, 112(5-6), 751-761. https://doi.org/10.1080/00268976.2013.858192
Aidas, K., Kongsted, J., Osted, A., Mikkelsen, K. V. & Christiansen, O. (2005). Coupled cluster calculation of the n -›pi* electronic transition of acetone in aqueous solution. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 109, 8001-8010.
Zoccante, A., Seidler, P. & Christiansen, O. (2011). Computation of expectation values from vibrational coupled-cluster at the two-mode coupling level. Journal of Chemical Physics, 134(15), 154101- 154109. https://doi.org/10.1063/1.3560027
Sneskov, K., Olsen, J. M. H., Schwabe, T., Hättig, C., Christiansen, O. & Kongsted, J. (2013). Computational screening of one-and two-photon spectrally tuned Channelrhodopsin mutants. Physical Chemistry Chemical Physics, 15, 7567-7576. https://doi.org/10.1039/c3cp44350g
Kauczor, J., Norman, P., Christiansen, O. & Coriani, S. (2013). Communication: A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory. Journal of Chemical Physics, 139(21), Article 211102. https://doi.org/10.1063/1.4840275
Osted, A., Kongsted, J., Mikkelsen, K. V. & Christiansen, O. (2003). Cc2 dielectric continuum and cc2/molecular mechanics models. Journal of Chemical Physics, 101, 2055-2071.
Fransson, T., Coriani, S., Christiansen, O. & Norman, P. (2013). Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory. Journal of Chemical Physics, 138(12), Article 124311. https://doi.org/10.1063/1.4795835
Seidler, P., Kongsted, J. & Christiansen, O. (2007). Calculation of vibrational infrared intensities and raman activities using explicit anharmonic wave functions. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 111, 11205-11213.
Godtliebsen, I. H. & Christiansen, O. (2015). Calculating vibrational spectra without determining excited eigenstates: Solving the complex linear equations of damped response theory for vibrational configuration interaction and vibrational coupled cluster states. The Journal of Chemical Physics, 143(13), Article 134108. https://doi.org/10.1063/1.4932010
Madsen, N. K. K., Jensen, R. B. & Christiansen, O. (2021). Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory. Journal of Chemical Physics, 154(5), Article 054113. https://doi.org/10.1063/5.0037240
Rogers, J., Lee, T.-H., Pakdel, S., Xu, W., Dobrosavljevic, V., Yao, Y.-X., Christiansen, O. & Lanata, N. (2021). Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning. Physical Review Research , 3(1), Article 013101. https://doi.org/10.1103/PhysRevResearch.3.013101
Højlund, M. G., Jensen, A. B., Zoccante, A. & Christiansen, O. (2022). Bivariational time-dependent wave functions with biorthogonal adaptive basis sets: General formulation and regularization of equations of motion through polar decomposition. Journal of Chemical Physics, 157(23), Article 234104. https://doi.org/10.1063/5.0127431
Christiansen, O. & Luis, J. M. (2005). Beyond vibrational self-consistent-field methods: Benchmark calculations for the fundamental vibrations of ethylene. International Journal of Quantum Chemistry, 104, 667-680.
Paterson, M. J., Christiansen, O., Pawlowski, F., Jørgensen, P., Hättig, C., Helgaker, T. & Salek, P. (2006). Benchmarking two-photon absorption with CC3 quadratic response theory,and comparison with density-functional response theory. Journal of Chemical Physics, 124, 054322-1- 054322-10.
Hansen, M. B., Christiansen, O., Toffoli, D. & Kongsted, J. (2008). A virtual vibrational self-consistent-field method for efficient calculation of molecular vibrational partition functions and thermal effects on molecular properties. Journal of Chemical Physics, 128, 174106.
Luis, J. M., Kirtman, B. & Christiansen, O. (2006). A variational approach for calculating Franck-Condon factors including mode-modeanharmonic coupling. Journal of Chemical Physics, 125, 154114-1- 154114-12.
Kongsted, J. & Christiansen, O. (2006). Automatic generation of force fields and property surfaces for use in variationalvibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties. Journal of Chemical Physics, 125, 124108-1- 124108-16.
König, C. & Christiansen, O. (2015). Automatic determination of important mode–mode correlations in many-mode vibrational wave functions. Journal of Chemical Physics, 142, Article 144115. https://doi.org/10.1063/1.4916518
Seidler, P. & Christiansen, O. (2009). Automatic derivation and evaluation of vibrational coupled cluster theory equations. Journal of Chemical Physics, 131(23).
Hansen, M. B., Christiansen, O. & Hättig, C. (2009). Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions. Journal of Chemical Physics, 131(15).
Schmitz, G., Madsen, N. K. & Christiansen, O. (2017). Atomic-batched tensor decomposed two-electron repulsion integrals. Journal of Chemical Physics, 146(13), Article 134112. https://doi.org/10.1063/1.4979571
Coriani, S., Fransson, T., Christiansen, O. & Norman, P. (2012). Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. Journal of Chemical Theory and Computation, 8(5), 1616-1628. https://doi.org/10.1021/ct200919e
Olsen, L. H., König, C. & Christiansen, O. (2025). A Subsystem Perspective on Vibrational Coupled Cluster Response Theory. The journal of physical chemistry. A, 129(37), 8699-8713. https://doi.org/10.1021/acs.jpca.5c03752
Schmitz, G. A. & Christiansen, O. (2018). Assessment of the overlap metric in the context of RI-MP2 and atomic batched tensor decomposed MP2. Chemical Physics Letters, 701(8), 7-14. https://doi.org/10.1016/j.cplett.2018.04.014
Thomsen, B., Yagi, K. & Christiansen, O. (2014). A simple state-average procedure determining optimal coordinates for anharmonic vibrational calculations. Chemical Physics Letters, 610-611, 288-297. https://doi.org/10.1016/j.cplett.2014.07.043

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Revised 30.06.2026
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Lene Conley