I have written a code in Mathematica and have obtained the final energy of the hydrogen molecule. I have used Gaussian basis functions for this calculation. Now I need to plot the ground state wave function. How can I do so? I just know that the ground state wave function is defined as \begin{align} \psi_i &= \sum_{\mu=1}^k C_{\mu i}\phi_{\mu} & i &= 1, 2, 3, \dots, k, \end{align} where $\phi$ is a basis function. However I don't know how to obtain an expression for the ground state wave function.
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$\begingroup$ Is not $\phi$ your basis function with coefficients C ? You have to know $\phi$ at xyz, (or equivalent in spherical coords) for each quantum number. It should then straightforwards. $\endgroup$– porphyrinCommented Jun 23, 2020 at 6:54
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1$\begingroup$ If you have calculated the final energy of the molecule, then you must have the final form of the wave function, in HF that should be a slater determinant. Given the general limitations of plotting a function with more the 3 parameters, you'll have to have a pick at what you want to plot. $\endgroup$– Martin - マーチン ♦Commented Jun 23, 2020 at 11:11
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$\begingroup$ @Martin - マーチン yeah you're right, but I don't know where can I find the final form? can you help me? $\endgroup$– WisdomCommented Jun 23, 2020 at 11:16
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1$\begingroup$ For that I would probably have to know (and understand) your code, but I don't speak Mathematica. However, others might. So (if it is not too long) you could include it here. $\endgroup$– Martin - マーチン ♦Commented Jun 23, 2020 at 11:20
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$\begingroup$ @Martin-マーチン Thanks a lot. My code is very long, so can you introduce me a source or a textbook where the final form of ground state wave function is defined after a HF calculation? In fact I wrote my code 3 years ago and that time I used Szabo's book but now I can't find what I need. $\endgroup$– WisdomCommented Jun 23, 2020 at 11:27
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