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exercises:2016_ethz_mmm:infra_red [2016/05/20 08:46] – [1. Task: Computing vibrational spectra for methanol and benzene] pshindeexercises:2016_ethz_mmm:infra_red [2020/08/21 10:15] (current) – external edit 127.0.0.1
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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!!
 </note> </note>
 +
 +<code>
 +$ bsub -n 16 mpirun cp2k.popt -i vibmet.inp -o vibmet.out
 +</code>
 +
 For the intensities, the derivative of the dipole along the normal modes is necessary (see lecture). So the moments are computed in the standard non-periodic fashion: For the intensities, the derivative of the dipole along the normal modes is necessary (see lecture). So the moments are computed in the standard non-periodic fashion:
 <code> <code>
exercises/2016_ethz_mmm/infra_red.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1