field
Specify an applied external electric field. In pump-probe simulations, this field refers to the first (pump) field.
field2
Specify an applied external electric field. In pump-probe simulations, this field refers to the second (probe) field.
mowindow
Enable the selective perturbation (SP) approach introduced in Kadek et al. PCCP 17, 22566 (2015). SP enables to represent the perturbation and response operators only in selected molecular orbitals, allowing thus to address a specific spectral region in RT-TDSCF simulations, as well as to eliminate nonphysical excitations that are artifacts of the finite basis representation. This keyword is very important for core-level spectroscopies.
- Input block
Extended variant
mowindow:
occupied: [intial-mo-index] - [final-mo-index]
virtual: [intial-mo-index] - [final-mo-index]
none
mowindow:
occupied: 4-6
mowindow:
occupied: 7-10
virtual: 15-46
Note
- By default, the entire orbital spectrum is considered.
- Occupied and virtual orbitals must be within their respective range. The range for occupied orbitals is from 1 to HOMO, whereas the range for virtual orbitals is from HOMO+1 to the total number of MOs.
Tip
- SP turns out to be particularly useful for X-ray spectroscopies, where excitations occur only from specific core-shell orbitals. Here, we recommed to select for perturbation only the core-shell occupied MOs.
transition-analysis
Enable the transition density matrix analysis (TDMA) introduced in Repisky et al. JCTC 11, 980 (2015). TDMA enables to perform the orbital analysis of spectral transitions in RT-TDSCF simulations.
- Input block
Extended variant
transition-analysis:
occupied: [intial-mo-index] - [final-mo-index]
virtual: [intial-mo-index] - [final-mo-index]
threshold: [real]
none
transition-analysis:
occupied: 8-10
virtual: 11-25
threshold: 1.0e-5
Note
- By default, TDMA is disabled.
- Occupied and virtual orbitals must be within their respective range. The range for occupied orbitals is from 1 to HOMO, whereas the range for virtual orbitals is from HOMO+1 to the total number of MOs.
Tip
- Since TDMA may lead to an extensive data printout, we recommend to select only those orbitals relevant for the spectroscopy of interest.
time-steps
Define the time propagation details.
- Input line
- Default
time-steps:
[number-time-steps] x [time-step-length]
none
time-steps: 5000 x 0.05
maxiterations
Define the maximum number of micro-iterations (per time step) for the Magnus solver.
- Input line
- Default
maxiterations:
[integer]
maxiterations: 8
maxiterations: 5
convergence
Define the convergence threshold for the Magnus solver.
- Input line
- Default
convergence:
[real]
convergence: 1.0e-07
convergence: 1.0e-5
checkpoint
Define the frequency of data checkpointing during the time propagation.
- Input line
- Default
checkpoint:
[integer]
checkpoint: 100
checkpoint: 500
Latest Publications
Book chapter on relativistic real-time electron dynamics
Book chapter on relativistic theory of EPR and (p)NMR
Useful Links
Our Contacts
Department of Chemistry
UiT The Arctic University of Norway
Tromsø, NO-9037 Norway
Email: info@respectprogram.eu