mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-30 00:14:17 +02:00
18 lines
462 B
Markdown
18 lines
462 B
Markdown
|
# Molecular properties
|
||
|
|
||
|
Available quantities:
|
||
|
- Electric dipole moment
|
||
|
- Electric transition dipole moment
|
||
|
- Oscillator strength
|
||
|
|
||
|
They are not computed by default. To compute them:
|
||
|
```
|
||
|
qp set mol_properties calc_dipole_moment true
|
||
|
qp set mol_properties calc_tr_dipole_moment true
|
||
|
qp set mol_properties calc_osc_str true
|
||
|
```
|
||
|
If you are interested in transitions between two excited states:
|
||
|
```
|
||
|
qp set mol_properties print_all_transitions true
|
||
|
```
|