Absorption Spectrum¶
This other workflow compute the absorption spectrum for different snapshots in a MD trajectory.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 | workflow:
absorption_spectrum
project_name:
Cd
xc_dft:
pbe
tddft:
stda
active_space: [10, 15]
path_hdf5:
"test/test_files/Cd.hdf5"
path_traj_xyz:
"test/test_files/Cd.xyz"
scratch_path:
"/tmp/namd/absorption_spectrum"
cp2k_general_settings:
basis: "DZVP-MOLOPT-SR-GTH"
potential: "GTH-PBE"
path_basis: "test/test_files"
cell_parameters: 5.0
cell_angles: [90.0, 90.0, 90.0]
periodic: none
cp2k_settings_main:
specific:
template: pbe_main
cp2k_settings_guess:
specific:
template: pbe_guess
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