Difference between revisions of "Dalton"

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==System Variables==
 
==System Variables==
* HPC_{{#uppercase:{{#var:app}}}}_DIR
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* HPC_{{#uppercase:{{#var:app}}}}_BIN
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Latest revision as of 21:20, 6 December 2019

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_DALTON_DIR
  • HPC_DALTON_BIN