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Dalton

Table of Contents

Introduction

In 2006 Poul Joergensen and Trygve Helgaker started an ambitious project with the ultimate research goal of linear scaling DFT. The development started in a common framework, Dalton, but as the linear scaling methodology is intrinsically AO based, while the rest of Dalton is intrinsically MO based (although quite a few tasks can be done in AO basis for efficiency), at the end there was very little overlap in code between the linear scaling code and the Dalton code. The Dalton author community therefore decided at its meeting in January 2010 in Oslo to release the linear scaling code as a separate executable, LSDalton.

The Dalton2016 suite consists of two separate executables, Dalton and LSDalton. The Dalton code is a powerful tool for a wide range of molecular properties at different levels of theory, whereas LSDalton is a linear-scaling HF and DFT code suitable for large molecular systems, now also with some CCSD capabilites. Any published work arising from use of one of the Dalton2016 programs must acknowledge that by a proper reference. The following list of capabilities of the Dalton2016 programs should give you some indication of whether or not the Dalton2016 suite is able to meet your requirements.

Features

General Features of Dalton

  • First- and second-order methods for geometry optimizations
  • Robust second-order methods for locating transition states
  • Constrained geometry optimizations; bonds, angles and dihedral angles can be fixed during optimizations
  • General numerical derivatives that automatically makes use of the highest order analytical derivative available
  • Vibrational analysis and vibrational averaging, including anharmonic effects
  • HF and DFT code MPI parallel for direct Fock matrix constructions and for DFT integrations over grid points
  • Effective core-potentials (ECPs)
  • Multiscale models (continuum and QM/MM using PE)
  • Most sections can exploit point-group symmetry D2h and subgroups

Follow this link to see all the features of Dalton.

General Features of LS-Dalton

  • Efficient and linear-scaling HF and DFT code
  • Robust and efficient wave-function optimization procedures
  • First-order methods for geometry optimizations (ground and excited states)
  • A variety of different molecular properties
  • MPI/OpenMP parallel DEC-MP2 energy, density and gradient
  • Local orbitals
  • MPI/OpenMP parallel HF and DFT
  • MPI/OpenMP parallel CCSD
  • Dynamics using HF and DFT
  • No point group symmetry
  • PCM, energies and polarisabilities
  • SNOOP scheme to obtain interaction energies

Follow this link to see all the features of LSDalton.

Restrictions / License Information

A Dalton/LSDalton Site and Benchmark License Agreement for release Dalton2016 has been acquired for Grex users. Every user who wants to use Dalton or LSDalton must read and accept the terms of the license agreements.

To apply for approval to use Dalton/LSDalton on Grex, send an email message to support@westgrid.ca with the subject

Dalton/LSDalton access request (your_WestGrid_username) stating:

  1.  I am informed and I accept that the experimental nature of the Dalton2016 programs means that there is no warranty of correctness of results nor fitness for a particular purpose and that the authors of Dalton2016 cannot be held responsible in any way for any consequences arising from the use of a Dalton2016 program. While every attempt will be made to correct any errors reported to the Dalton Forum (http://daltonforum. org), the authors of Dalton2016 are not obliged to make such corrections, nor is there any support for users implied by making the programs available.
  2. I am informed and accept that any published work arising from use of a Dalton2016 program must ac- knowledge that program. The appropriate citations can be found on http://daltonprogram.org, and it would be appropriate to add a link to this url in connection with any mentioning of Dalton2016 in the web pages and other information material of your site.
  3. I am informed and agree that the software will be used only for academic research.

Running Instructions

To run Dalton od LSDalton, read carefully the documentation manual.  Also, see the Software Versions tab for specific hints on setting up your environment to run Dalton on Grex.

For More Information

Update history:
2017-05-03 - Minor formatting changes.

System Grex
Version 2016-Intel15