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exercises:2016_ethz_mmm:infra_red [2016/05/20 08:46]
pshinde [1. Task: Computing vibrational spectra for methanol and benzene]
exercises:2016_ethz_mmm:infra_red [2016/05/20 08:50] (current)
pshinde [1. Task: Computing vibrational spectra for methanol and benzene]
Line 34: Line 34:
 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 ยท Last modified: 2016/05/20 08:50 by pshinde