dalton

Introduction

Dalton is a powerful molecular electronic structure program, with an extensive functional for the calculation of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.

Licensing and Versions

Leibniz Computing Centre makes use of the academic site license for this package. Please note that you are required to comply with the license terms, especially the requirement to include the proper citation in any published work arising from the use of the program.

Usage

Load the appropriate environment module via 

module load dalton

Subsequently, you can call Dalton via

dalton <further options> input_file