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Kreplin DA, Knowles PJ, Werner HJ. (2020) MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules. The Journal of Chemical Physics. 152: 074102
von Szentpály L, Schwarz WHE, Stoll H, et al. (2019) Correspondence on "Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon". Angewandte Chemie (International Ed. in English)
Kreplin DA, Knowles PJ, Werner HJ. (2019) Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence. The Journal of Chemical Physics. 150: 194106
Hallmen PP, Werner HJ, Kats D, et al. (2019) Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes. Physical Chemistry Chemical Physics : Pccp
Krause C, Werner HJ. (2018) Scalable electron correlation methods. 6. Local spin-restricted open-shell second-order Møller-Plesset perturbation theory using pair natural orbitals: PNO-RMP2. Journal of Chemical Theory and Computation
Győrffy W, Knizia G, Werner HJ. (2017) Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory. The Journal of Chemical Physics. 147: 214101
Werner HJ, Knizia G, Krause C, et al. (2015) Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors. Journal of Chemical Theory and Computation. 11: 484-507
Ma Q, Werner HJ. (2015) Scalable Electron Correlation Methods. 2. Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size. Journal of Chemical Theory and Computation. 11: 5291-304
Krylov AI, Herbert JM, Furche F, et al. (2015) What Is the Price of Open-Source Software? The Journal of Physical Chemistry Letters. 6: 2751-4
Kats D, Kreplin D, Werner HJ, et al. (2015) Accurate thermochemistry from explicitly correlated distinguishable cluster approximation. The Journal of Chemical Physics. 142: 064111