TY - JOUR A1 - Hege, Hans-Christian A1 - Manz, Jörn A1 - Marquardt, Falko A1 - Paulus, Beate A1 - Schild, Axel T1 - Electron Flux during Pericyclic Reactions in the Tunneling Limit: Quantum Simulation for Cyclooctatetraene JF - Chem. Phys Y1 - 2010 U6 - https://doi.org/10.1016/j.chemphys.2010.07.033 N1 - Festschrift in Chem. Phys. in honour of Professor Horst Koeppel VL - 376 IS - 1-3 SP - 46 EP - 55 ER - TY - JOUR A1 - Hermann, Gunter A1 - Pohl, Vincent A1 - Tremblay, Jean Christophe A1 - Paulus, Beate A1 - Hege, Hans-Christian A1 - Schild, Axel T1 - ORBKIT – A modular Python toolbox for cross-platform post-processing of quantum chemical wavefunction data JF - Journal of Computational Chemistry N2 - ORBKIT is a toolbox for postprocessing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary spatial grids from the basis set representation of its electronic wave function, as well as several grid-independent properties. The required data can be extracted directly from the standard output of a large number of quantum chemistry programs. ORBKIT can be used as a standalone program to determine standard quantities, for example, the electron density, molecular orbitals, and derivatives thereof. The cornerstone of ORBKIT is its modular structure. The existing basic functions can be arranged in an individual way and can be easily extended by user-written modules to determine any other derived quantity. ORBKIT offers multiple output formats that can be processed by common visualization tools (VMD, Molden, etc.). Additionally, ORBKIT offers routines to order molecular orbitals computed at different nuclear configurations according to their electronic character and to interpolate the wavefunction between these configurations. The program is open-source under GNU-LGPLv3 license and freely available at https://github.com/orbkit/orbkit/. This article provides an overview of ORBKIT with particular focus on its capabilities and applicability, and includes several example calculations. Y1 - 2016 U6 - https://doi.org/10.1002/jcc.24358 VL - 37 IS - 16 SP - 1511 EP - 1520 ER -