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

• Version: 2.0
• Machines: Arches
• Location: /uufs/arches/sys/dalton-serial/bin

Information:

To get details of the functionality of Dalton along with access to the User's Manual go to www.kjemi.uio.no/software/dalton/dalton.html. Currently the program only works in the serial manner. I will add additional information when I get the parallel version running.

To Use:

A csh file that can be sourced to set the necessary environment variables for dalton to run is located at:

/uufs/arches/sys/dalton-serial/etc/dalton.csh

Below is an example PBS scripts for serial molpro jobs on any of the arches clusters.

Example Script: rndalton_arches_serial