Daltonprogram

Dalton and LSDalton are powerful molecular electronic structure programs designed for advanced computational chemistry. Together, these tools offer an extensive range of functionalities for calculating molecular properties utilizing various theoretical approaches, including Hartree-Fock (HF), Density Functional Theory (DFT), Multi-Configurable Self-Consistent Field (MCSCF), and Coupled Cluster (CC) methods.

Incorporated into the Dalton suite, users can access unique properties that greatly enhance their understanding of molecular systems. As of 2020, the "Dalton Project" Python package allows for scripting standardized calculations and simplifies post-processing tasks such as plotting spectra from calculated results. The software is under active development, continually expanding its predefined calculation types and analyses.

With a history dating back to the early 1980s and contributions from a diverse group of researchers, Dalton and LSDalton have established themselves as essential tools in the field of electronic structure methodologies, fostering significant advancements in molecular research and education.