I am trying to solve a hamiltonian of an electron moving in the presence of 10 (Z=1) nuclear centres located in three dimensional place(locations are quite random and there is no symmetry in its arrangement). My hamiltonian has one kinetic energy term for the single electron and 10 nuclear attraction term of that single electron with all the fixed classical nuclear centers. After solving the Hamiltonian using LCAO method I got wave functions. How do I verify that the answer is correct ? I thought of plotting the wave functions (or probability density function) to get to know the distribution ? Is there any software or something where I can plot the wave functions or probability density function of the electron and visually see that ? The problem that I am facing here is that wavefunction is 3D and I need 4 dimensions to visualize that wave function. So how do I do that ? Can someone suggest some softwares or some reference or some other way of verifying the answers ?
Hi Mr. Vigneshwaran Kannan
One option can be the follow: You can generate a .cub file with your density. In this file, you can include your centers as H atoms (can be anyone...) and then you can open this .cub file in a variety of quantum chemistry visualization programs.
Here is a link with the .cub file structure, example and so on:
http://paulbourke.net/dataformats/cube/
Here you can find different free programs to view your density .cub file:
https://avogadro.cc/
http://jp-minerals.org/vesta/en/
Hello Renaldo Tenoriao Moura JR, I am completely new to quantum chemistry. Is there any tutorials available for these visualization of density plot with 3 variables. Is it possible to get the same thing doen in python ? Renaldo Tenorio Moura Jr
Hello, Kannan! I think you can find some tutorials of how to to generate the .cub density files. If you are already obtaining the wavefunctions by an LCAO procedure, generate a map of points with the density information will not be a problem. If you are doing your code in Python, probably you will find some tool to calculate the density.
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