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26 lines
583 B
Markdown
26 lines
583 B
Markdown
# Molecular properties
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Available quantities:
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- Electric dipole moment
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- Electric transition dipole moment
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- Oscillator strength
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They are not computed by default. To compute them:
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```
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qp set mol_properties calc_dipole_moment true
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qp set mol_properties calc_tr_dipole_moment true
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qp set mol_properties calc_osc_str true
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```
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If you are interested in transitions between two excited states:
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```
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qp set mol_properties print_all_transitions true
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```
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They can be obtained by running
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```
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qp run properties
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```
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or at each step of a cipsi calculation with
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```
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qp run fci
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```
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