Difference between revisions of "Dalton"

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Revision as of 22:20, 9 March 2015

Description

dalton website  

The kernel of the Dalton2011 suite are two powerful molecular electronic structure programs, DALTON and LSDALTON. Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory.

Required Modules

Serial

  • intel
  • dalton

Parallel (MPI)

  • intel
  • openmpi
  • dalton

System Variables

  • HPC_{{#uppercase:dalton}}_DIR
  • HPC_{{#uppercase:dalton}}_BIN


PBS Script Examples

See the Dalton_PBS page for dalton PBS script examples.