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Dalton: Difference between revisions
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= Introduction = | = Introduction = <!--T:1--> | ||
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The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton. Together, the two programs provide extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2016 suite. | The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton. Together, the two programs provide extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2016 suite. | ||
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* Project web site: http://daltonprogram.org/ | * Project web site: http://daltonprogram.org/ | ||
* Documentation: http://daltonprogram.org/documentation/ | * Documentation: http://daltonprogram.org/documentation/ | ||
* Forum: http://forum.daltonprogram.org/ | * Forum: http://forum.daltonprogram.org/ | ||
= Modules = | = Modules = <!--T:4--> | ||
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<source lang="bash"> | <source lang="bash"> | ||
$ module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | $ module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | ||
</source> | </source> | ||
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Notice that <code>dalton/2017-alpha</code> depends on a non-default version of Open MPI. | Notice that <code>dalton/2017-alpha</code> depends on a non-default version of Open MPI. | ||
For more on the <code>module</code> command see [[Utiliser des modules/fr|Using modules]]. | For more on the <code>module</code> command see [[Utiliser des modules/fr|Using modules]]. | ||
= Usage = | = Usage = <!--T:7--> | ||
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Here is an example: | Here is an example: | ||
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* Dalton input file: <code>dft_rspexci_nosym.dal</code> (see Examples below) | * Dalton input file: <code>dft_rspexci_nosym.dal</code> (see Examples below) | ||
* Molecule specification: <code>H2O_cc-pVDZ_nosym.mol</code> (see Examples below) | * Molecule specification: <code>H2O_cc-pVDZ_nosym.mol</code> (see Examples below) | ||
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** Or, <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code> (refer to '''Script 2''' in the examples below). | ** Or, <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code> (refer to '''Script 2''' in the examples below). | ||
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To run Dalton, load the module and use the launcher <code>dalton</code>: | To run Dalton, load the module and use the launcher <code>dalton</code>: | ||
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<source lang="bash"> | <source lang="bash"> | ||
dalton -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol | dalton -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol | ||
</source> | </source> | ||
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or | or | ||
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<source lang="bash"> | <source lang="bash"> | ||
export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS} | export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS} | ||
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</source> | </source> | ||
= Examples: scripts and input files = | = Examples: scripts and input files = <!--T:14--> | ||
== Example 1: dft_rspexci_nosym == | == Example 1: dft_rspexci_nosym == <!--T:15--> | ||
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<tabs> | <tabs> | ||
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</tabs> | </tabs> | ||
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== Example 2: dft_rspexci_sym.dal == | == Example 2: dft_rspexci_sym.dal == <!--T:16--> | ||
</translate> | </translate> | ||
<tabs> | <tabs> | ||