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Building electronic difference density map for hydrogen molecule

Building electronic difference density map for hydrogen molecule

Chemissian can plot so-called "Anvanced-function of electronic density". Such a functions is an any linear combinations of charge/spin densities of one or several molecules.

Note: For example Fukui function is just a particular case of "Advanced function".

Consider the following problem: one needs to analyze the electronic density redistribution when the hydrogen molecule H2 formed from individual atoms H(1) and H(2)

This can be solved the next way:

  1. perform three calculations:
    - quantum-chemical calculation of H2 molecule 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 Chemissian document
  3. click the menu Tools--> Analyze electronic density, activate tab "Advanced" and create difference density function of the H2 molecule and individual H(1), H(2) atoms.
    It is the following linear combination (you may determine any other one with any number of atoms included): 1.00 * Rho(HH) - 1.00 * Rho(H(1)) - 1.00 *Rho(H(2))
  4. Now click Go! button and Chemissian will build the difference map.

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