DALTON is a versatile electronic structure program capable of performing quantum mechanics calculations using Hatree-Fock, Multiconfigurational Self Consistent Field and Coupled Cluster wavefunctions, and Density Functional Theory for molecular systems of various sizes.
DALTON program can perform conventional task of quantum chemistry programs, like optimizing geometry of molecule or locating the transition state of chemical reaction, but it's main strength is in ability to compute spectroscopic constnats of molecules and their optical, magnetic and mixed properties via "fourth order response functions toolbox". The computational methods implemented in DALTON program are suitable for investigation small and medium size molecular systems, consisting from few to several hundreds of atoms. The hybrid quantum mechanics/molecular mechanics methods capable of handling complex systems, like proteins and organics crystals, are under development and expected to be included in future versions of DALTON program. Representative examples of molecular properties calculations are described in DALTON use case scenarios.
How to use DALTON?
If You have never used DALTON we recommend that you start with the Quick Start guide.
If You are interested in running DALTON on supercomputers or clusters, HPC usage will help you utilize efficiently such resources.
HPC usage will be valuable to IT personnel and administrators - there you can find information about installation and setup of DALTON on powerful supercomputers and clusters.
Software developers may be interested in the Performance section where they can find information on debugging, profiling, analyzing and optimizing the source code. Description of algorithms for high-scalability is also provided in the Performance section.
Please acknowledge the ScalaLife project and DALTON in your publications following the acknowledgement policy.