exercises:2018_ethz_mmm:infrared_2018
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| exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 14:09] – dpasserone | exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 14:09] – dpasserone | ||
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| ===== 2. Task: Computing vibrational spectra using DFTB molecular dynamics ===== | ===== 2. Task: Computing vibrational spectra using DFTB molecular dynamics ===== | ||
| - | You will find a fortran program in the repository, called ** dipole_correlation.f90 ** | + | You will find a fortran program in the repository, called ** dipole_correlation.f90 ** . This is already compiled and the executable is dipole.x. |
| This program computes the correlation function of the (derivative of) the dipole moment and performs the Fourier transform. | This program computes the correlation function of the (derivative of) the dipole moment and performs the Fourier transform. | ||
exercises/2018_ethz_mmm/infrared_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1