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Dalton/en: Difference between revisions
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Here is an example: | Here is an example: | ||
* Dalton input file: <code>dft_rspexci_nosym.dal</code> (see | * Dalton input file: <code>dft_rspexci_nosym.dal</code> (see the examples below). | ||
* Molecule specification: <code>H2O_cc-pVDZ_nosym.mol</code> (see | * Molecule specification: <code>H2O_cc-pVDZ_nosym.mol</code> (see the examples below). | ||
* To use the atomic basis set installed with the program, supply | * To use the atomic basis set installed with the program, supply option <code>-b ${BASLIB}</code> to the command line (see the examples below). | ||
* The number of processes can be set using a command line option or an environment variable: | * The number of processes can be set using a command line option or an environment variable: | ||
** Add the option <code>-N ${SLURM_NTASKS}</code> to the launcher command line (refer to '''Script 1''' in the examples below) | ** Add the option <code>-N ${SLURM_NTASKS}</code> to the launcher command line (refer to '''Script 1''' in the examples below); | ||
** | ** or, <code>export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS}</code> (refer to '''Script 2''' in the examples below). | ||
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>: | ||