Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Research output: Contribution to journal › Journal article › Research › peer-review
Documents
- JCP20-AR-ESS2020-00009
Accepted author manuscript, 7.78 MB, PDF document
- JCP-152-214115-2020-Olsen
Final published version, 3.49 MB, PDF document
The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.
Original language | English |
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Article number | 214115 |
Journal | Journal of Chemical Physics |
Volume | 152 |
Number of pages | 18 |
ISSN | 0021-9606 |
DOIs | |
Publication status | Published - 5 Jun 2020 |
- Faculty of Science - Quantum Chemistry, Molecular properties, Molecular Structure, density functional theory, spectroscopy, Molecular spectroscopy, software engineering, electronic structure, polarizable intermolecular potential
Research areas
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