Pinski, P.; Neese, F. Analytical Gradient for the Domain-Based Local Pair Natural Orbital Second Order Møller-Plesset Perturbation Theory Method (DLPNO-MP2). The Journal of Chemical Physics2019, 150, 164102.
Pinski, P.; Neese, F. Communication: Exact Analytical Derivatives for the Domain-Based Local Pair Natural Orbital MP2 Method (DLPNO-MP2). The Journal of Chemical Physics2018, 148, 031101.
Pavošević, F.; Peng, C.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F. SparseMaps-A Systematic Infrastructure for Reduced Scaling Electronic Structure Methods. V. Linear Scaling Explicitly Correlated Coupled-Cluster Method with Pair Natural Orbitals. The Journal of Chemical Physics2017, 146, 174108.
Pavošević, F.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F. SparseMaps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. IV. Linear-Scaling Second-Order Explicitly Correlated Energy with Pair Natural Orbitals. The Journal of Chemical Physics2016, 144, 144109.
Riplinger, C.; Pinski, P.; Becker, U.; Valeev, E. F.; Neese, F. Sparse Maps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. II. Linear Scaling Domain Based Pair Natural Orbital Coupled Cluster Theory. The Journal of Chemical Physics2016, 144, 024109.
Pinski, P.; Riplinger, C.; Vallev, E. F.; Neese, F. Sparse Maps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. I. An Efficient and Simple Linear Scaling Local MP2 Method that Uses an Intermediate Basis of Pair Natural Orbitals. The Journal of Physical Chemistry2015, 143, 034108.
Pinski, P. Domain-Based Local Pair Natural Orbital Second-Order Møller-Plesset Perturbation Theory, and the Development of its Analytical Gradient. PhD Thesis, Rheinische Friedrich-Wilhelms-Universität Bonn, Bonn, 2020.
To be able to exploit the advantages of elements and their molecular compounds in a targeted manner, chemists have to develop a fundamental understanding of their properties. In the case of the element bismuth, a team from the Max Planck Institut für Kohlenforschung has now taken an important step.
Chemists at the institute do not always work in the lab, sometimes mainly on the computer - like Xin Gui from the Department of Molecular Theory and Spectroscopy.
The Max-Planck-Institut für Kohlenforschung is delighted about the great response to the work of its scientists - for example Prof. Frank Neese, Director of the Department of Molecular Theory and Spectroscopy.