Timeline for How to plot the wave function after a Hartree-Fock calculation?
Current License: CC BY-SA 4.0
10 events
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| Jun 23, 2020 at 11:44 | comment | added | Wisdom | @Martin - マーチン OK, thanks for your hints. | |
| Jun 23, 2020 at 11:42 | comment | added | Martin - マーチン♦ | I would recommend that book. I think it is the most detailed and contains the best mathematics. I don't know of any other source more concise. But if you have understood it before, you'll understand it again. You might want to look for the definition of the density matrix, I remotely recall they called it like that... Good Luck! | |
| Jun 23, 2020 at 11:27 | comment | added | Wisdom | @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. | |
| Jun 23, 2020 at 11:20 | comment | added | Martin - マーチン♦ | 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. | |
| Jun 23, 2020 at 11:16 | comment | added | Wisdom | @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? | |
| Jun 23, 2020 at 11:15 | history | edited | Martin - マーチン♦ | CC BY-SA 4.0 |
Improved Formatting; Corrected Spelling; Corrected tags; Removed thanks/greetings
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| Jun 23, 2020 at 11:11 | comment | added | Martin - マーチン♦ | 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. | |
| Jun 23, 2020 at 6:56 | history | edited | Wisdom | CC BY-SA 4.0 |
edited body
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| Jun 23, 2020 at 6:54 | comment | added | porphyrin | 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. | |
| Jun 23, 2020 at 6:37 | history | asked | Wisdom | CC BY-SA 4.0 |