Molecular Orbital (MO) Population

Note

Compatible Engines: GPAW, NWChem, Octopus

MO_Population

The Workflow for the calculations of MO population is as follows:

1. Start the workflow with ground state calculation. See Ground State.

2. After the ground state calculation is done, proceed to RT-TDDFT calculation. See RT-TDDFT.

3. After RT-TDDFT calculation is done, proceed to compute spectrum. See Compute Spectrum.

4. After spectrum is computed, proceed to compute MO population. See Compute MO Population.

Compute MO Population

Note

Compatible Engines: GPAW, NWChem, Octopus

Plots the Population Tracking for the chosen molecular system.

MO

The inputs required for population tracking are as follows:

1. Number of occupied states(HOMO & below):

2. Number of unoccupied states(LUMO & below):

For plotting the change in population as a function of simulation time, two options are present as follows:

3. All States: For plotting the change in population for all available occupied and unoccupied states.

4. Select the states: Takes the input from 5 & 6 and plots the change in MO population accordingly.

5. Number of occupied states(HOMO & below): Input the number of occupied states to plot MO population change.

6. Number of unoccupied states(LUMO & below): Input the number of unoccupied states to plot MO population change.