exercises:2016_ethz_mmm:infra_red
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exercises:2016_ethz_mmm:infra_red [2016/05/20 08:45] – [1. Task: Computing vibrational spectra for methanol and benzene] pshinde | exercises:2016_ethz_mmm:infra_red [2016/05/20 08:50] – [1. Task: Computing vibrational spectra for methanol and benzene] pshinde | ||
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- | To compute the vibrational spectra, we first need to find a minimum energy structure for the systems. | + | To compute the vibrational spectra, we first need to find a minimum energy structure for the systems. |
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NPROC_REP has to be the same number of processors as in the bsub!! Edit the input!! | NPROC_REP has to be the same number of processors as in the bsub!! Edit the input!! | ||
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+ | $ bsub -n 16 mpirun cp2k.popt -i vibmet.inp -o vibmet.out | ||
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For the intensities, | For the intensities, | ||
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exercises/2016_ethz_mmm/infra_red.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1