dalton

Summary

Source: https://gitlab.com/dalton/dalton
License: LGPL v2
Path: /software/dalton/
Documentation: https://gitlab.com/dalton/dalton
Citation: Aidas, K. et al., (2014), The Dalton quantum chemistry program system. WIREs Comput Mol Sci, 4: 269-284

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self-consistent-field, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models.

Using dalton

dalton is installed under /software/dalton/. Expand PATH or simply use the module:

module load maxwell dalton