The "advanced function" is a linear combination of electronic/spin densities, molecular orbitals, squares of molecular orbitals for one or several molecules. Some examples of advanced functions: difference/deformation density maps, Fukui functions;
Example:
Consider the problem of analyzing the electronic density redistribution when the hydrogen molecule H2 is formed from individual atoms H(1) and H(2)?
The problem can be solved the next way:
1. perform three calculations:
- calculation of H2 with the following coordinates:
H1 0 0 0
H2 0 0 0.74
- calculation of individual atom H(1) with the following coordinates:
H1 0 0 0
- calculation of individual atom H(2) with the following coordinates:
H2 0 0 0.74
2. add these three calculation into one document
3. Click the menu Tools--> Analyze electronic density and activate "Advanced" tab in the appeared window
Click the "Add job" button:
4. Now we'll create a difference-density function from the densities of the H2 molecule and individual H(1), H(2) atoms.
It is the following linear combination: 1.00 * Rho(HH) - 1.00 * Rho(H(1)) - 1.00 *Rho(H(2))
To create it click the "+" button and specify the data as presented in the figure:
After the combination is created press the "OK" button
5. Finish! and now we may build both one-dimensional or two-dimensional plot like in the case of Simple function: