orca_plot requires the original file and the file from the TDDFT calculation: The orca_plot program will show you a menu with options to plot different types of orbitals, densities etc.
Start by selecting the Output file format (Cube format for example), then the grid interval (determines the resolution of the plot, a value of 80 is often OK).
Be aware of possible numerical errors due to the COSX grid, which are almost always minor (calculations on anions and with diffuse basis sets may have some grid sensitivity).
Timing and accuracy comparison of RIJONX/RIJCOSX approximations vs. This is an unrestricted B3LYP 50-root TDDFT calculation on a 347-electron system (Mo Fe3S4 cluster) with 1067 basis functions, using 6 cores: The excitation into State 1 can be well described as an orbital excitation from orbital 4a to orbital 5a.
An excited state geometry optimization can also be performed as analytical gradients are available.
Using the IRoot keyword you select which excited state you want to optimize the geometry for.
Cambrin has been volunteering at the Vancouver Aquarium for eight years.
Cambrin, 27, had toyed with the idea of making a pod of five or six orcas at Jericho Beach, near his home.
Then select option 6, the program will ask for the file and then you select the state you want. Depending on the grid interval you chose, the calculation may take a few minutes.
The orca_plot program will show you a menu with options to plot different types of orbitals, densities etc.
When it started snowing Friday, he decided to give it a try.