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As we know that in solving the Schrodinger equation (Kohn-Sham equation), we expand the wavefunction in terms of some basis sets and them optimize the energy (the expectation value of Hamiltonian) by varying the coefficients of the basis in the expansion. Most of the electronic structure codes use the basis sets. What I need is that if I use gaussian basis sets in NWCHEM for example, how would I get radial Kohn-Sham orbitals or the optimized coefficients of the basis? I will be grateful if someone can tell any other option to get these orbitals from different electronic structure code but the one which uses Gaussian basis sets.

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  • $\begingroup$ Every qc code should have some documented option to print this information. Did you check the manual? $\endgroup$ – Feodoran May 21 at 6:46
  • $\begingroup$ I am aware of getting molecular orbitals in NWCHEM ("nwchem-sw.org/index.php/…) in Gaussian cube format but do not know how to get the radial orbitals directly or from the corresponding cube file. I know how to get the radial density. This I learned from a similar question "chemistry.stackexchange.com/questions/70021/…" but for radial density. $\endgroup$ – rabeet singh May 21 at 11:18
  • $\begingroup$ I have trouble understanding the question, particularly I do not know what is meant by radial Kohn-Sham orbital. With the optimised coefficients don't you just mean one of the density matrices? $\endgroup$ – Martin - マーチン May 21 at 13:17
  • $\begingroup$ Okay, I understand your point. The systems I am interested in have spherical symmetry (like closed-shell atoms, so the wavefunction can be separated in radial and angular part). Even if it's not spherically symmetric, it should be the wavefunction which is expanded in terms of the basis set chosen (I am interested in knowing the optimized coefficients of this expansion) and the density matrices then be calculated from the wavefunction. $\endgroup$ – rabeet singh May 21 at 14:14
  • $\begingroup$ For example "physics.stackexchange.com/questions/420899/…". $\endgroup$ – rabeet singh May 21 at 14:23

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