Suppose I have done a HF calculation and obtain the energy and wave function of ground state. If I want to produce the spectrum of the specie (say Hydrogen molecule), should I use CI (configuration interaction) method? In general how can I obtain energy and wave function of excited states? Sorry if my question is awkward, because I'm new
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$\begingroup$ You might find this article helpful: ccl.net/cca/documents/dyoung/topics-orig/excited.html The question itself is quite broad, as the method you'll be using is dependent on system size and the parameters you need. It's also a hot topic in development, so the more details you can add to your query, the better it will be received, and the sooner you may get an answer. $\endgroup$– Martin - マーチン ♦May 29 '20 at 9:22
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$\begingroup$ Related: Why is time-dependent density-functional theory (TD-DFT) used to describe excited states? (It's less broad then your question and still got closed.) More: Excited states and electron addition/removal energies within Hartree-Fock, CI, etc There are other examples, so please browse our site for even more. $\endgroup$– Martin - マーチン ♦May 29 '20 at 9:33
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$\begingroup$ @Martin - マーチン Thanks a lot for useful links. If I do a CI calculation after the HF method and obtain ground state energy, then how can I obtain the energy and wave function of first excited state using CI? $\endgroup$– WisdomMay 29 '20 at 11:01
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