The Dalton Project provides a uniform platform access to the underlying Dalton and LSDalton software. It is written in Python and defines a means for software components to interact and for resulting data to be extracted, analyzed, and visualized. It can already now be used to run pre-defined typical calculations with Dalton and LSDalton and post-process the results, for example for plots of calculated UV/vis or two-photon absorption spectra. See all the current possibilities on Dalton Project home page.
The Dalton Project development started late 2019, and many more features are expected to be added in 2021 and beyond. Citation: Jógvan Magnus Haugaard Olsen, et al., Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems. J. Chem. Phys. 152, 214115 (2020)
We would like to build up a library of pre- and post-processing tools for Dalton. If you have scripts or programs that you think may be of general interest to the Dalton-community, do not hesitate to place them on the user forum! Please include documentation that indicates what the program/script does and how to use them. We reserve the right to decide whether the contribution should stay on the forum.
No support will be given for these tools, and the Dalton administrators accept no responsibility for their performance, correctness or usefulness.
- dal2pov: A Dalton interface to POV-Ray
- VRML: Dalton built-in functionality for visualization using VRML.
External control of the calculation of vibrational properties using Dalton
- SNF - the program for the quantum chemical calculation of vibrational spectra: A program for quantum chemical calculation of vibrational spectra. J. Neugebauer, M. Reiher, C. Kind, B. A. Hess, J. Comput. Chem. 23 2002, 895-910.