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Dalton: Difference between revisions
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The program can be run using the command: | The program can be run using the command: | ||
<source lang="bash"> | |||
dalton -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol | |||
</source> | |||
or | |||
source lang="bash"> | |||
export DALTON_NUM_MPI_PROCS=${SLURM_NTASKS} | |||
dalton -b ${BASLIB} -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol | |||
</source> | |||
= Examples: scripts and input files = | = Examples: scripts and input files = | ||