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Dalton is a quantum chemistry package. The authors say: The DALTON program system is designed to allow convenient, automatic determination of a large number of molecular properties based on an HF, DFT, MP2, coupled cluster, or MCSCF reference wave function.


No longer available.

If you want it back please arrange a licence and speak to the IT staff.

Instructions for users: 

Type 'module add dalton' to access it.

Licence Details: 

The site licence agreement that the sector has for Dalton states that we may install and make generally available the executable, scripts, utility programs, basis sets, and the manual. The source may not be made available. Further, the following has to be made clear to all users of Dalton:

  • The experimental nature of this program means that there is no warranty of correctness of results nor fitness for a particular purpose and the authors of Dalton cannot be held responsible in any way for consequences arising from the use of the program. While every attempt will be made to correct for any errors reported to, the authors of Dalton are not obliged to make such corrections, nor is there any support for users implied by making the program available.
  • Any published work arising from the use of the Dalton program must acknowledge the program with an appropriate citation. A suitable text for release 2 revison 0 would be: "Dalton, a molecular electronic structure program, Release 2 (2005) see"

The manual, which is in PDF form, will be in the doc subdirectory of the directory where the executable is: /usr/local/shared/dalton

Source: It is distributed as source (but see licence details below)

Admin notes: 

Dalton was easy to compile but it failed to pass the test suite with most of the compiler/library combinations I tried. I found no version of pgf77, ifort, or ifc that would work (at the time of original install I had PGI up to version 5.2 and ifort up to 8.1.025; subsequently I tried again with PGI version 7 and no better luck). g77/gcc on Redhat 9 worked though. I compiled the binary statically so I could put it on Debian machines, which lack The source is stored on my workstation.

There is a test suite in /usr/local/shared/dalton/test . To run the short tests, copy the directory to somewhere writable and run

 ./TEST -d /path/to/dalton short 

See the TEST script for other options.

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