Visualizing orbitals and densities

Currently eT is able to produce .plt and .cube files for canonical molecular orbitals, RHF densities, and CC densities.

The .plt or .cube files can then be read by a visualization program like Chimera.

Plotting in RHF:

Plotting is enabled by specifying the visualization section. For instance, to plot the canonical MOs 10, 11 and 12 and the HF density, the following section is added:

visualization
   plot hf orbitals: [10,12]
   plot hf density
end visualization

The grid can be adapted by specifying the grid spacing and the grid buffer. Note that the files can become quite large.

Plotting CC Densities:

The coupled cluster ground state density can be plotted from mean value and response calculations using the plot cc density keyword.

Plotting of transition densities and excited state densities is enabled with plot transition densities and plot es densities respectively. By default all densities for the states, specified in initial states are plotted. This can be changed using the states to plot keyword and a list of states in the the visualization section.

To request the plotting of the densities for the ground state and first excited state the following visualization section can be used:

visualization
   plot cc density
   plot transition densities
   plot es densities
   states to plot: {0,1}
end visualization

Molden input:

eT can also write a molden input file containing the geometry, basis set, and orbital coefficients which can be visualized using Molden.

This file is requested from Solver SCF using write molden.